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

Properties

Image

Occurences in reactions

MNX_ID

MNXM116208

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

formula

C₂₉H₄₂O₅

charge

mass

470.30322

reference

hmdb:HMDB0038683

InChIKey

LEDUTIHVUWXGHW-PCRNMAJLSA-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)C2[C@@]1(C)O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
hmdb:HMDB0038683	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
CHEBI:175689 chebi:175689	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:HMDB38683	secondary/obsolete/fantasy identifier