Structure Database (LMSD)

Common Name
OH-Demethylspheroidene
Systematic Name
Synonyms
LM ID
LMPR01070213
Formula
Exact Mass
Calculate m/z
572.45933
Status
Active

Classification

String Representations

InChiKey (Click to copy)
QWBRVLJPJJNHCQ-SDTALWBMSA-N
InChi (Click to copy)
InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,17,19-25,27-29,41-42H,16,18,26,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
SMILES (Click to copy)
CC(C)(O)C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCCC(C)(O)C

Other Databases

CHEBI ID
LIPIDBANK ID
VCA1131
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 689.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.90
Molar Refractivity 189.56

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Created at
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Updated at
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