(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-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 (CHEBI:94543)

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CHEBI:94543 - (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-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

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ChEBI ID	CHEBI:94543
ChEBI Name	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-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
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Last Modified	9 November 2017
Downloads	Molfile

Formula	C34H50O7
Net Charge	0
Average Mass	570.767
Monoisotopic Mass	570.35565
SMILES	CC1(C)[C@@H](OC(=O)CCC(=O)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
InChI	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33-,34-/m1/s1
InChIKey	OBZHEBDUNPOCJG-LTMGWWHLSA-N

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-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 (CHEBI:94543) is a hemisuccinate (CHEBI:138979)
	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-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 (CHEBI:94543) is a triterpenoid (CHEBI:36615)

Manual Xrefs	Databases
LSM-5378	LINCS