Exact Mass: 636.3134534000001
Exact Mass Matches: 636.3134534000001
Found 334 metabolites which its exact mass value is equals to given mass value 636.3134534000001
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
10,11-Dimethoxy-1-methylburnamine 3,4,5-trimethoxybenzoate
[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
Taxachitriene A
Taxachitriene A is a natural product found in Taxus baccata and Taxus cuspidata with data available.
Withanoside XI
1-Dehydroxybaccatin IV
1-Dehydroxybaccatin IV is a natural product found in Taxus wallichiana and Taxus baccata with data available.
3-Hydroxyethylbacteriochlorophyllide a; 3-Deacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a
1-Acetoxy-8,9-dibenzoyloxy-2-(2-methylbutanoyloxy)-6-hydroxydihydro-alpha-agarofuran
3,4-Di-O-isobutyryl-6-O-caprylsucrose|6-O-capryl-3,4-di-O-isobutyrylsucrose|6-O-Decanoyl-3,4-di-O-isobutyrylsucrose
24,25-epoxy-7-acetoxy-11-tigloloxy-7alpha,11alpha-dihydroxy-14,18-cycloapotirucalla-1,20(22)-dien-3,4:20,23-diolide|simaroubin B
5alpha-4,5-dihydro-16beta-hydroxy-scillirosidin-3-O-alpha-L-thevetoside
premyrsinol-3-propanoate-5-isobutyrate-7,13,17-triacetate
Weinbersterol disulfate A|Weinbetsterol disulfate A
3-O-(6-Deoxy-3-O-methyl-alpha-L-glucopyranoside),6-Ac-3,6,8,12,14-Pentahydroxybufa-20,22-dienolide|5alpha-4,5-dihydro-12beta-hydroxy-scillirosidin-3-O-alpha-L-thevetoside
3,5,10,14-O-tetracetyl-8-O-isobutanoyl-cyclomyrsinol
2-{[5,7-dihydroxy-2-methyl-2-(4-methyl-3-pentenyl)-8-butanoyl-6-chromenyl]-methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-butanoyl-2,5-cyclohexadien-1-one|crassipin B
rel-(3R,5S,5aR,6R,7S,9S,9aS,10R)-10-(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-6-(2-methyl-1-oxobutoxy)-7-(1-oxopropoxy)-2H-3,9a-methano-1-benzoxepin-5-yl furan-3-carboxylate
6,7,12,6,8-pentamethoxy-2-methyl-berbam-1-ene|ent-6,7,12,6,8-pentamethoxy-2-methyl-berbam-1-ene|Thalcimin|Thalsimin
20-ethyl-7-hydroxy-1alpha,14alpha,16beta,-trimethoxy-6-oxo-17(7->8)abeoaconitan-4ylmethyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate|septonine
1alpha,3beta,5alpha-trihydroxy-6alpha,7alpha-epoxy-22R-with-24-enolide 3-O-beta-D-glucopyranoside|withanoside I
2-acetyl-3-(2-methylbutanoyl)-3,4-di(3-methylbutanoyl)sucrose
3,5,7,15-tetraacetoxy-2-hydroxy-8-isobutyroyloxy-9,14-dioxojatropha-6(17),11E-diene (2)
3,7,13,17-O-Tetraacetyl-5-O-(2-methylbutyryl)-14-oxopremyrsinol
5,6,6,7,12-Pentamethoxy-2-methyl-1,2-didehydroberbaman
Origin: Plant; Formula(Parent): C38H40N2O7; Bottle Name:Thalsimine; PRIME Parent Name:Thalsimine; PRIME in-house No.:V0308; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids
Glu Phe Arg Trp
C31H40N8O7 (636.3019810000001)
Glu Phe Trp Arg
C31H40N8O7 (636.3019810000001)
Glu Arg Phe Trp
C31H40N8O7 (636.3019810000001)
Glu Arg Trp Phe
C31H40N8O7 (636.3019810000001)
Glu Trp Phe Arg
C31H40N8O7 (636.3019810000001)
Glu Trp Arg Phe
C31H40N8O7 (636.3019810000001)
Phe Glu Arg Trp
C31H40N8O7 (636.3019810000001)
Phe Glu Trp Arg
C31H40N8O7 (636.3019810000001)
Phe Arg Glu Trp
C31H40N8O7 (636.3019810000001)
Phe Arg Trp Glu
C31H40N8O7 (636.3019810000001)
Phe Val Trp Trp
Phe Trp Glu Arg
C31H40N8O7 (636.3019810000001)
Phe Trp Arg Glu
C31H40N8O7 (636.3019810000001)
Phe Trp Val Trp
Phe Trp Trp Val
Ile Arg Trp Tyr
Ile Arg Tyr Trp
Ile Trp Arg Tyr
Ile Trp Tyr Arg
Ile Tyr Arg Trp
Ile Tyr Trp Arg
Leu Arg Trp Tyr
Leu Arg Tyr Trp
Leu Trp Arg Tyr
Leu Trp Tyr Arg
Leu Tyr Arg Trp
Leu Tyr Trp Arg
Arg Glu Phe Trp
C31H40N8O7 (636.3019810000001)
Arg Glu Trp Phe
C31H40N8O7 (636.3019810000001)
Arg Phe Glu Trp
C31H40N8O7 (636.3019810000001)
Arg Phe Trp Glu
C31H40N8O7 (636.3019810000001)
Arg Ile Trp Tyr
Arg Ile Tyr Trp
Arg Leu Trp Tyr
Arg Leu Tyr Trp
Arg Trp Glu Phe
C31H40N8O7 (636.3019810000001)
Arg Trp Phe Glu
C31H40N8O7 (636.3019810000001)
Arg Trp Ile Tyr
Arg Trp Leu Tyr
Arg Trp Tyr Ile
Arg Trp Tyr Leu
Arg Tyr Ile Trp
Arg Tyr Leu Trp
Arg Tyr Trp Ile
Arg Tyr Trp Leu
Val Phe Trp Trp
Val Trp Phe Trp
Val Trp Trp Phe
Trp Glu Phe Arg
C31H40N8O7 (636.3019810000001)
Trp Glu Arg Phe
C31H40N8O7 (636.3019810000001)
Trp Phe Glu Arg
C31H40N8O7 (636.3019810000001)
Trp Phe Arg Glu
C31H40N8O7 (636.3019810000001)
Trp Phe Val Trp
Trp Phe Trp Val
Trp Ile Arg Tyr
Trp Ile Tyr Arg
Trp Leu Arg Tyr
Trp Leu Tyr Arg
Trp Arg Glu Phe
C31H40N8O7 (636.3019810000001)
Trp Arg Phe Glu
C31H40N8O7 (636.3019810000001)
Trp Arg Ile Tyr
Trp Arg Leu Tyr
Trp Arg Tyr Ile
Trp Arg Tyr Leu
Trp Val Phe Trp
Trp Val Trp Phe
Trp Trp Phe Val
Trp Trp Val Phe
Trp Tyr Ile Arg
Trp Tyr Leu Arg
Trp Tyr Arg Ile
Trp Tyr Arg Leu
Tyr Ile Arg Trp
Tyr Ile Trp Arg
Tyr Leu Arg Trp
Tyr Leu Trp Arg
Tyr Arg Ile Trp
Tyr Arg Leu Trp
Tyr Arg Trp Ile
Tyr Arg Trp Leu
Tyr Trp Ile Arg
Tyr Trp Leu Arg
Tyr Trp Arg Ile
Tyr Trp Arg Leu
Mantuoluoside D
Mantuoluoside E
Mantuoluoside F
Vecuronium bromide
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant Vecuronium (ORG NC 45) bromide is a non-depolarizing neuromuscular blocking agent that also acts as a nicotinic acetylcholine receptor (nAChR) inhibitor, a muscle relaxant, and can be used for pre-surgical anesthesia[1][2].
2,5-Dibenzyloxy-3-hydroxy-hexanedioic acid bis-[(2-hydroxy-indan-1-YL)-amide]
Withalongolide J
A withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by additional hydroxy groups at positions 1, 3 and 19, an oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia.
[6-[4-Acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(pentanoyloxy)oxan-3-yl] pentanoate
[5-Hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
(14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene
(2E,4E,6E,11R)-12-[(4S,4aR,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoate
C33H50NO11- (636.3383690000001)
Sucrose-2-(2-methyl)butyryl-4-(2-methyl)butyryl-3-(6-methyl)heptanoate
(2S,3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-2-hydroxy-4-methyl-5-oxo-1H-pyrrol-2-yl)methyl]-3-ethyl-4-(hydroxymethyl)-1H-pyrrol-2-yl]methyl]-3-methyl-4,5-dioxo-3a,6a-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
C33H40N4O9 (636.2795150000001)
2-[[(2R)-3-acetyloxy-2-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
2-[[(2R)-2-acetyloxy-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
2-[[(2R)-3-acetyloxy-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
2-[[(2R)-2-acetyloxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
2-[[(2R)-3-acetyloxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
2-[[(2R)-2-acetyloxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C30H55NO11P+ (636.3512549999999)
(132S, 17S, 18S)-132-hydroxy-20-chloro-ethylpheophorbide a
N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide
C32H43F3N4O6 (636.3134534000001)
N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide
C32H43F3N4O6 (636.3134534000001)
1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
[1-butanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,5,7,9,10-pentaacetyloxy-8,12,15,15-tetramethylspiro[oxirane-2,4-tricyclo[9.3.1.03,8]pentadec-11-ene]-13-yl] acetate
[(2R,5R,6E,10R,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylpropanoate
[(2R,5R,6E,10R,13S,13aS)-1,3a,11,13-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylpropanoate
9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaoctacyclo[22.6.2.2³,⁶.1⁸,¹².1¹¹,¹⁵.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]heptatriaconta-3,5,8(35),9,11,18(33),19,21,24,26,31,36-dodecaen-19-ol
(1s,14s)-21-hydroxy-20,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-9-yl acetate
(1s,2r,3r,4s,7r,9s,10s,11r,12r,15s)-2,9,11,12,15-pentakis(acetyloxy)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-4-yl acetate
(9r)-15-{[(9r)-3-hydroxy-4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-16-yl]oxy}-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol
15-({3-hydroxy-4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-16-yl}oxy)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol
(1s,2r,4s,5r,6s,7r,8r,9s,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-hydroxy-2,6,10,10-tetramethyl-4-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate
(1r,2s,3e,5s,7s,8z,10r,13s)-2,5,7,9,10-pentakis(acetyloxy)-4-(hydroxymethyl)-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-13-yl acetate
(1s,2r,3s,4s,5r,8s,9r,10r,11s,12z,14s,17r)-2,9,10-tris(acetyloxy)-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-6,12-dien-11-yl hexanoate
7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,3b-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate
(1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,7,9,10-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl butanoate
[(1r,2s,5as,7s,8s,9as,11as)-2-hydroxy-1-[2-hydroxy-4-(1-isopropyl-2-methylcyclopropyl)butan-2-yl]-9a,11a-dimethyl-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid
2-({5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(5-methylheptanoyl)oxy]oxan-4-yl 5-methylheptanoate
9,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylpropanoate
2,12,14-tris(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,16-dien-10-yl butanoate
n-[(2s)-1-{[(6z,8e,10e,14s,15s,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid
n-[(2s,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6r)-6-{[(3ar,4r,5r,6s,6as)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3ah,4h,5h,6h,6ah-cyclopenta[d][1,3]oxazol-5-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]ethanimidic acid
7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate
n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid
methyl (1r,9s,11s,14e,15s,17s,19r)-14-ethylidene-5,6-dimethoxy-2-methyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate
n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)cyclohexanecarboximidic acid
6-(1-{2,13-dihydroxy-6,10-dimethyl-11-oxopentacyclo[7.7.0.0¹,¹⁴.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl}-1-hydroxyethyl)-4-methyl-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one
methyl 16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
(1s,2r,3s,4s,5r,8r,9r,10r,11s,12z,14s,17r)-2,5,9-tris(acetyloxy)-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-6,12-dien-11-yl hexanoate
10,11-dimethoxy-1-methyldeacetylpicraline-3',4',5'-trimethoxy-benzoate
{"Ingredient_id": "HBIN000010","Ingredient_name": "10,11-dimethoxy-1-methyldeacetylpicraline-3',4',5'-trimethoxy-benzoate","Alias": "NA","Ingredient_formula": "C34H40N2O10","Ingredient_Smile": "CC=C1CN2C3CC1C(C45C3(N(C6=CC(=C(C=C64)OC)OC)C)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6258","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
1beta-dehydroxybaccatin iv
{"Ingredient_id": "HBIN002387","Ingredient_name": "1beta-dehydroxybaccatin iv","Alias": "1\u03b2-dehydroxybaccatin iv","Ingredient_formula": "C32H44O13","Ingredient_Smile": "CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "25937;4979","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
baccatin i
{"Ingredient_id": "HBIN017480","Ingredient_name": "baccatin i","Alias": "NA","Ingredient_formula": "C32H44O13","Ingredient_Smile": "CC1=C2C(C(C3(C(CC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C","Ingredient_weight": "636.7 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "2072","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101606280","DrugBank_id": "NA"}
[(1r,2s,5as,7s,8s,9as,11ar)-2-hydroxy-11a-(hydroxymethyl)-1-[4-(1-isopropyl-2-methylcyclopropyl)butan-2-yl]-9a-methyl-8-(sulfooxy)-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid
[(2r,3r,4r,5r,6r)-6-{[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-3,4-bis[(2-methylpropanoyl)oxy]oxan-2-yl]methyl decanoate
n-[(2r)-1-{[(5r,6e,8e,10e,13s,14r,15r,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid
(1s,2r,3s,4r,5s,7s,8r,9s,10s,12z,14s,17r)-2,7,9,10-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl butanoate
(1r,2r,3ar,5r,9r,11r,13r,13as)-1,3a,9,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,3h,5h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl acetate
2,7,9,10-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl butanoate
(4s,8s,10s,11s,18r)-4-{[(2r,3r,4s,5s,6s)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]oxy}-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one
(6r)-6-[(1r)-1-[(1s,3as,3bs,7r,9s,9ar,9bs,11as)-9-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
5-(acetyloxy)-7-(benzoyloxy)-12-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate
(1r,3ar,3bs,5r,7s,9ar,9br,11r,11as)-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl acetate
[(1r,10r)-2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate
3-(acetyloxy)-16-[5-(3,3-dimethyloxiran-2-yl)-2-oxo-5h-furan-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹]nonadec-9-en-13-yl 2-methylbut-2-enoate
19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
C36H54Cl2O5 (636.3348093999999)
4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
(1's,2r,2'r,3'r,5's,7's,8's,9'r,10'r,13's)-2',5',7',9',10'-pentakis(acetyloxy)-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-13'-yl acetate
methyl (3s,21s,22s)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
(1s,2r,3s,4r,5s,7s,8r,9s,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate
n-(1-{[(8e,10e,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl)cyclohexanecarboximidic acid
n-[(2r)-1-oxo-1-{[(5r,8z,10z,13s,14r,15r,16z)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]cyclohex-1-ene-1-carboximidic acid
(4as,5r,8ar)-5-{[(1s,2r,4as,7s,8as)-1,2,7-trihydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione
4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-5-[(1,2,7-trihydroxy-2,5,5,8a-tetramethyl-hexahydronaphthalen-1-yl)methyl]-8,8a-dihydro-5h-naphthalene-1,4-dione
6-[1-(5,9-dihydroxy-10,14-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl)ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one
7-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-11-methoxy-12,14-dimethyl-3-(2-methylhexa-1,4-dien-1-yl)-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one
(2r,3r,4s,5r,6r)-2-{[(2s,3s,4s,5r)-5-[(acetyloxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(5s)-5-methylheptanoyl]oxy}oxan-3-yl (5r)-5-methylheptanoate
(14s)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-1(30),3,5,8(34),9,11,18(33),19,21,24,26,31,35-tridecaene
(1r,2r,3r,4s,5s,7r,9s,10r,11s,13s,15r)-9,15-bis(acetyloxy)-1-[(acetyloxy)methyl]-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-(propanoyloxy)tetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-2-yl 2-methylpropanoate
n-{2-[(6-{[2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3ah,4h,5h,6h,6ah-cyclopenta[d][1,3]oxazol-5-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl}ethanimidic acid
(1s,2r,5s,7r,8r,10s,11s,14s,15s)-14-[(1r)-1-[(1r,2s,4r,6s)-1,6-dimethyl-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-8,14-dihydroxy-2,15-dimethylpentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-3-one
(1s,2r,3s,4r,7s,8z,10r,12r,13r,14s)-2,12,14-tris(acetyloxy)-9-[(acetyloxy)methyl]-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,16-dien-10-yl butanoate
(1r,2s,3ar,3bs,5r,5as,7s,9as,9br,11ar)-7-{[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2,3a,3b-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate
[(1r,2s,3e,5s,7s,8e,10r,13s)-2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate
n-[(2s,3r,4r,5s,6r)-2-{[(2s,3s,4r,5r,6r)-6-{[(3as,4s,5s,6r,6ar)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3ah,4h,5h,6h,6ah-cyclopenta[d][1,3]oxazol-5-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(methoxymethyl)oxan-3-yl]ethanimidic acid
(1r,2r,3s,4r,5s,7s,8s,9r,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate
[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate
(3s,6s,9s,15s)-9-benzyl-3-[(2s)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-15-isopropyl-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol
C33H44N6O7 (636.3271314000001)
4-[(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy]-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dien-1-yl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one
(1s,2s,3s,4r,5s,7s,8r,9s,10s,12z,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate
(1'r,2r,2'r,3'r,5's,7's,8's,9'r,10'r,13's)-2',5',7',9',10'-pentakis(acetyloxy)-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-13'-yl acetate
(1s,2r,3r,5r,11r,12r,13r,15s,16r)-3-(acetyloxy)-16-[(5s)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-oxo-5h-furan-3-yl]-2,6,6,11-tetramethyl-8-oxo-7-oxapentacyclo[13.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹]nonadec-9-en-13-yl (2e)-2-methylbut-2-enoate
(1s,2r,3s,4r,5s,7s,8r,9s,10s,14s,17r)-2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate
(1r,3r,4s,7r,9r,10r,12r,13r,19r,21r,23s,27s)-3-(butanoyloxy)-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.1⁴,⁷.1¹⁰,¹³]heptacosa-15,17-dien-27-yl butanoate
n-[(2r)-1-oxo-1-{[(5r,6e,8e,10z,13s,14s,15r,16e)-3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]cyclohex-1-ene-1-carboximidic acid
(6r)-6-[(1s)-1-[(1s,2s,4s,5r,7s,9s,10s,11s,14r,15r,18s)-5,9-dihydroxy-10,14-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one
(1s,17s)-23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8(37),9(13),14,21(36),22,24,27(35),28,30(34),38-dodecaene
(1s,2r,3s,4r,5s,7s,8r,9r,10s,12z,14s,17r)-2,7,9,10-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-5-yl butanoate
(1s,2r,3s,4r,7s,8z,10r,12r,13r,14s)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,16-dien-10-yl (3s)-3-(acetyloxy)butanoate
n-(1-{[(4z,10e)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)cyclohexanecarboximidic acid
9-benzyl-6-[(4-hydroxyphenyl)methyl]-15-isopropyl-3-(sec-butyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol
C33H44N6O7 (636.3271314000001)
(2r,3r)-3-{[(1s)-1-{[(1s)-1-[(4-aminobutyl)-c-hydroxycarbonimidoyl]-4-(n-hydroxyformamido)butyl]-c-hydroxycarbonimidoyl}-2-hydroxyethyl]-c-hydroxycarbonimidoyl}-2-hydroxy-3-{[(2s)-1-hydroxy-2-[(hydroxymethylidene)amino]-5-nitropentylidene]amino}propanoic acid
(2r,3r,4s,5r,6r)-5-hydroxy-2-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]oxy}-6-(hydroxymethyl)-4-[(2-methylpropanoyl)oxy]oxan-3-yl decanoate
(1r,2r,3r,4s,7r,9s,10s,11r,12r,15s)-2,9,11,12,15-pentakis(acetyloxy)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-4-yl acetate
(14r)-9,20,21,25,34-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-1(30),3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-tridecaene
2,5,7,9-tetrakis(acetyloxy)-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadec-12-en-10-yl butanoate
(1s,2r,3s,4r,7s,8z,10r,12r,13r,14s)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-8,16-dien-10-yl (3r)-3-(acetyloxy)butanoate
(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-3,4-bis[(2-methylpropanoyl)oxy]oxan-2-yl)methyl decanoate
(1r,3ar,3bs,5r,5as,7s,9as,9br,11r,11as)-7-{[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3a,3b,11-trihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthren-5-yl acetate
methyl (14e)-14-ethylidene-5,6-dimethoxy-2-methyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate
23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8(37),9(13),14,21(36),22,24,27(35),28,30(34),38-dodecaene
(2r,3s,8r,14s,19s)-19-butyl-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
C36H54Cl2O5 (636.3348093999999)