Structure Database (LMSD)

Systematic Name
(20S,22E)-3β-Hydroxychola-5,22-dien-24-oic Acid
Synonyms
LM ID
LMST04010320
Formula
Exact Mass
Calculate m/z
372.266445
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
PHWBNSIZNJXWFB-IYKZYEQMSA-N
InChi (Click to copy)
InChI=1S/C24H36O3/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/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@]([H])(C)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0604
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 392.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.49
Molar Refractivity 107.65

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Created at
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Updated at
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