Structure Database (LMSD)

Common Name
lycophyll
Systematic Name
psi,psi-carotene-1,1'-diol
Synonyms
LM ID
LMPR01070303
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
JEVVKJMRZMXFBT-CCHFXWJWSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+
SMILES (Click to copy)
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)/CO)\C=C\C=C(/C)\CC/C=C(\C)/CO

Other Databases

CHEBI ID
35336
PubChem CID
5363599
Carotenoid ID
CA00079

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 683.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.45
Molar Refractivity 189.38

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Created at
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Updated at
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