Structure Database (LMSD)

Common Name
Pectenolone
Systematic Name
Synonyms
LM ID
LMPR01070068
Formula
C40H52O3
Exact Mass
Calculate m/z
580.391645
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pecten maximus (#6579)
Bivalvia (#6544)
Pectenoxanthin, cynthiaxanthin, and a new acetylenic carotenoid, pectenolone,
Chem. Commun. (London), 1967

String Representations

InChiKey (Click to copy)
ANEICJWUPVGZBQ-HEBVJZCOSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/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/h11-20,22,24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
SMILES (Click to copy)
C(=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\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
VCA0066
PubChem CID
16061214
Carotenoid ID
CA00484

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 667.89
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.75
Molar Refractivity 184.22

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Created at
-
Updated at
2nd Oct 2021