Structure Database (LMSD)

Common Name
(9Z)-Chlorobactene
Systematic Name
(9Z)-phi,psi-Carotene
Synonyms
LM ID
LMPR01070616
Formula
C40H52
Exact Mass
Calculate m/z
532.4069
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
VJASLAGEYVTOGS-QRRAIWHDSA-N
InChi (Click to copy)
InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26-
SMILES (Click to copy)
C1(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\C=C(/C)\CC/C=C(\C)/C)=C(C)C=C1

Other Databases

PubChem CID
171118735
Carotenoid ID
CA00707

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 640.34
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 12.33
Molar Refractivity 183.70

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021