3 BETA-HYDROXY-DELTA 5-CHOLENIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key HIAJCGFYHIANNA-QIZZZRFXSA-N
Smiles C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O3
Molecular Weight 374.28
AlogP 5.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 57.53
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 5255-17-4
NORMAN SUSDAT
CONTENTS