Structure Database (LMSD)

Systematic Name
3α,7α,12α-Trihydroxy-5α-chol-22-en-24-oic acid
Synonyms
LM ID
LMST04010307
Status
Active
Exact Mass
Calculate m/z
406.271925
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HPSPHNNWIOQCEQ-CYKYKOPASA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h4,7,13-20,22,25-27H,5-6,8-12H2,1-3H3,(H,28,29)/b7-4+/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0411
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 412.99
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 111.48

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Created at
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Updated at
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