Structure Database (LMSD)

Common Name
Pectenol A
Systematic Name
(3S,4R,3'R)-7',8'-Didehydro-β,β-carotene-3,4,3'-triol
Synonyms
  • Pectenol
LM ID
LMPR01070069
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mytilus edulis (#6550)
Bivalvia (#6544)
Animal carotenoids. 32. Carotenoids of Mytilus edulis (edible mussel).,
Acta Chem Scand B, 1988
Pubmed ID: 3227741

String Representations

InChiKey (Click to copy)
ILEQLDBIUDBYJN-VZBOJHQZSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1
SMILES (Click to copy)
C(=C(/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)\C)\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C#CC1=C(C)C[C@@H](O)CC1(C)C

Other Databases

LIPIDBANK ID
VCA0067
PubChem CID
16061215
Carotenoid ID
CA00337

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 9.82
Molar Refractivity 185.73

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Created at
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Updated at
18th Jan 2022