MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid

	Properties	Image
MNX_ID	MNXM108515
reference	chebi:67912
formula	C₃₀H₄₈O₆
global charge	0
mol weight	504.708
InChIKey	IFIQVSCCFRXSJV-OUKLVGNVSA-N
InChI	InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1
SMILES	CC1(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]5CC[C@]43C)[C@@H]2[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[CH2:11][CH2:13][C@:30]2([C:24](=[O:35])[OH:36])[CH2:14][CH2:12][C@:28]3([CH3:5])[C:17](=[CH:7][CH2:8][C@@H:20]4[C@@:26]5([CH3:3])[CH2:15][C@@H:18]([OH:32])[C@@H:22]([OH:33])[C@@:27]([CH3:4])([CH2:16][OH:31])[C@@H:19]5[CH2:9][CH2:10][C@:29]43[CH3:6])[C@@H:21]2[C@@H:23]1[OH:34]

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
Identifier	Description
CHEBI:67912 chebi:67912 IFIQVSCCFRXSJV-OUKLVGNVSA-N	rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid
hmdb:HMDB0034501 IFIQVSCCFRXSJV-UHFFFAOYSA-N	Tomentosic acid 1,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,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 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,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 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 2,3,19,23-Tetrahydroxyolean-12-en-28-Oic acid Sericic acid Tomentosate
CHEBI:168066 chebi:168066 IFIQVSCCFRXSJV-UHFFFAOYSA-N	Tomentosic acid 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
hmdb:HMDB34501	secondary/obsolete/fantasy identifier