Structure Database (LMSD)

Systematic Name
3α-Hydroxy-5β-chola-8,14-dien-24-oic Acid
Synonyms
LM ID
LMST04010299
Formula
Exact Mass
Calculate m/z
372.266445
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
DENXOSXUENHZPF-DZNCAFJUSA-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/h8,15-17,19,25H,4-7,9-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC=C4C=3CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0299
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 392.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.78
Molar Refractivity 107.79

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Created at
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Updated at
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