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3beta,7alpha-Dihydroxy-5-cholestenoate

Properties

Image

Occurences in reactions

MNX_ID

MNXM6853

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	6

formula

C₂₇H₄₄O₄

charge

mass

432.32396

reference

chebi:81015

InChIKey

GYJSAWZGYQXRBS-GRJZKGIBSA-N

InChI

InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

SMILES

CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd17477 seedM:cpd17477 CHEBI:81015 chebi:81015 kegg.compound:C17335 keggC:C17335	3beta,7alpha-Dihydroxy-5-cholestenoate 3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid
hmdb:HMDB0012454	3beta,7alpha-Dihydroxy-5-cholestenoate (6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid 3 beta,7 alpha-Dihydroxy-5-cholesten-26-Oic acid 3,7-Dihydroxy-5-cholestenoic acid 3b,7a-Dihydroxy-5-cholesten-26-Oate 3b,7a-Dihydroxy-5-cholesten-26-Oic acid 3b,7a-Dihydroxy-5-cholestenoate 3b,7a-Dihydroxy-5-cholestenoic acid 3beta,7alpha-Dihydroxy-5-cholesten-26-Oate 3beta,7alpha-Dihydroxy-5-cholesten-26-Oic acid 3beta,7alpha-Dihydroxy-5-cholestenoic acid 3beta,7alpha-dihydroxy-5-cholesten-26-Oate 3beta,7alpha-dihydroxy-5-cholesten-26-Oic acid 3beta,7alpha-dihydroxy-5-cholestenoate 3beta,7alpha-dihydroxy-5-cholestenoic acid
bigg.metabolite:CE3038 biggM:CE3038	3beta,7alpha-dihydroxy-5-cholestenoate
hmdb:HMDB0062211 hmdb:HMDB12454 hmdb:HMDB62211 biggM:M_CE3038 keggC:M_C17335 seedM:M_cpd17477	secondary/obsolete/fantasy identifier