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

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Liquiritic acid

	Properties	Image
MNX_ID	MNXM127375
reference	chebi:191835
formula	C₃₀H₄₆O₄
global charge	0
mol weight	470.694
InChIKey	MPDGHEJMBKOTSU-IDZWEYSVSA-N
InChI	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
SMILES	CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
SMILES (mnx)	[CH3:1][C:25]1([CH3:2])[C@@H:21]2[CH2:8][CH2:11][C@:30]3([CH3:7])[C@H:23]([C:20](=[O:31])[CH:16]=[C:18]4[C@@H:19]5[CH2:17][C@:27]([CH3:4])([C:24](=[O:33])[OH:34])[CH2:13][CH2:12][C@:26]5([CH3:3])[CH2:14][CH2:15][C@:29]43[CH3:6])[C@@:28]2([CH3:5])[CH2:10][CH2:9][C@@H:22]1[OH:32]

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:191835 chebi:191835 MPDGHEJMBKOTSU-IDZWEYSVSA-N	Liquiritic acid (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
hmdb:HMDB0035788 MPDGHEJMBKOTSU-IDZWEYSVSA-N	Liquiritic acid (2R,4AS,6as,6BR,8ar,10S,12as,12BR,14BR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate (2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid (2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid (3beta,20alpha)-3-Hydroxy-11-oxoolean-12-en-29-Oic acid 3-Hydroxy-11-oxo-(3beta,20alpha)-olean-12-en-29-Oic acid Liquiritate Olean-12-en-29-Oic acid, 3beta-hydroxy-11-oxo- (7ci,8ci)
hmdb:HMDB35788	secondary/obsolete/fantasy identifier