Structure Database (LMSD)

Systematic Name
3,7,12-Trioxochola-1,4-dien-24-oic Acid
Synonyms
LM ID
LMST04010365
Status
Active
Exact Mass
Calculate m/z
398.209325
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)
OWMHJRCOYHXTBV-UJRQNWHJSA-N
InChi (Click to copy)
InChI=1S/C24H30O5/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/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C(=O)CC2=CC(=O)C=1

References

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0649
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 402.43
Topological Polar Surface Area 88.51
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.77
Molar Refractivity 106.92

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Created at
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Updated at
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