Structure Database (LMSD)

Systematic Name
7α-Hydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010011
Formula
Exact Mass
Calculate m/z
376.297745
Sum Composition
Status
Active


Main

Classification

String Representations

InChiKey (Click to copy)
JVMCMMXFADJQKU-MMSVWBHPSA-N
InChi (Click to copy)
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CCC1

References

Other Databases

HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0011
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 398.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.79
Molar Refractivity 107.77

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Created at
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Updated at
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