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madecassic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM118482

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₃₀H₄₈O₆

charge

mass

504.34509

reference

chebi:73058

InChIKey

PRAUVHZJPXOEIF-AOLYGAPISA-N

InChI

InChI=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

SMILES

C[C@@H]1[C@H]2C3=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@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:73058 chebi:73058	madecassic acid (2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid 6beta-hydroxyasiatic acid brahmic acid
hmdb:HMDB0036670	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	6beta-Hydroxyasiatic acid (4R)-2alpha,3beta,6beta,23-Tetrahydroxyurs-12-en-28-oic acid
hmdb:HMDB36670	secondary/obsolete/fantasy identifier