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

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19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid

	Properties	Image
MNX_ID	MNXM116208
reference	chebi:175689
formula	C₂₉H₄₂O₅
global charge	0
mol weight	470.65
InChIKey	LEDUTIHVUWXGHW-OVFLEQCASA-N
InChI	InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28?,29+/m1/s1
SMILES	C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O

MNX internals

InChI (mnx)	InChI=1/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28?,29+/m1/s1
SMILES (mnx)	[CH3:1][C@@H:16]1[CH2:7][CH2:13][C@:29]2([C:24](=[O:32])[OH:33])[CH2:14][CH2:8][CH:18]3[C:17](=[CH:15][C:19](=[O:30])[CH:23]4[C@@:26]3([CH3:4])[CH2:11][CH2:9][CH:20]3[C:25]([CH3:2])([CH3:3])[C:21](=[O:31])[CH2:10][CH2:12][C@@:27]34[CH3:5])[CH:22]2[C:28]1([CH3:6])[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:175689 chebi:175689 LEDUTIHVUWXGHW-OVFLEQCASA-N	19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,6a,7,8,8a,11,12,14b-dodecahydro-2H-picene-4a-carboxylic acid
hmdb:HMDB0038683 LEDUTIHVUWXGHW-OVFLEQCASA-N	19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid (1R,2R,4AR,6BS,12as)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,11,12,12b,14b-dodecahydro-2H-picene-4a-carboxylic acid 19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate 19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oic acid 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate 19alpha-19-hydroxy-3,11-dioxo-12-ursen-28-Oate 19alpha-19-hydroxy-3,11-dioxo-12-ursen-28-Oic acid
hmdb:HMDB38683	secondary/obsolete/fantasy identifier