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madecassic acid

PropertiesImage
MNX_IDMNXM118482 Image of MNXM118482
referencechebi:73058
formulaC30H48O6
global charge0
mol weight504.708
InChIKeyPRAUVHZJPXOEIF-AOLYGAPISA-N
InChIInChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
MNX internals
InChI (mnx)InChI=1/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 Image of MNXM118482
SMILES (mnx)[CH3:1][C@@H:16]1[CH2:9][CH2:10][C@:30]2([C:25](=[O:35])[OH:36])[CH2:12][CH2:11][C@:28]3([CH3:5])[C:18](=[CH:7][CH2:8][C@@H:21]4[C@@:26]5([CH3:3])[CH2:13][C@@H:20]([OH:33])[C@H:24]([OH:34])[C@@:27]([CH3:4])([CH2:15][OH:31])[C@@H:23]5[C@H:19]([OH:32])[CH2:14][C@:29]43[CH3:6])[C@@H:22]2[C@H:17]1[CH3:2]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:73058
chebi:73058
PRAUVHZJPXOEIF-AOLYGAPISA-N 		madecassic acid
(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid
6beta-hydroxyasiatic acid
brahmic acid
hmdb:HMDB0242432
PRAUVHZJPXOEIF-UHFFFAOYSA-N 		(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(1S,2R,4As,6as,6BR,8R,9R,10R,11R,12ar,12BR,14BS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
hmdb:HMDB0036670
PRAUVHZJPXOEIF-VGKQSNDQSA-N 		6beta-Hydroxyasiatic acid
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
2,3,6,23-Tetrahydroxyurs-12-en-28-Oic acid
6b-Hydroxyasiatate
6b-Hydroxyasiatic acid
6beta-Hydroxyasiatate
6beta-hydroxyasiatate
6beta-hydroxyasiatic acid
Brahmic acid
Madecassic acid

lipidmaps:LMPR0106180009
lipidmapsM:LMPR0106180009
PRAUVHZJPXOEIF-VGKQSNDQSA-N 		6beta-Hydroxyasiatic acid
(4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid

CHEBI:234050
chebi:234050
PRAUVHZJPXOEIF-AOLYGAPISA-M 		madecassate
2alpha,3beta,6beta,23-tetrahydroxyurs-12-en-28-oate
brahmic acid anion
brahmic acid(1-)
madecassic acid anion
madecassic acid(1-)

hmdb:HMDB36670 		secondary/obsolete/fantasy identifier