Structure Database (LMSD)

Common Name
(7Z,9Z,9'Z)-Neurosporene
Systematic Name
(7Z,9Z,9'Z)-7,8-Dihydro-psi,psi-carotene
Synonyms
LM ID
LMPR01070415
Formula
C40H58
Exact Mass
Calculate m/z
538.45385
Status
Curated
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
Solanum lycopersicum (#4081)
Magnoliopsida (#3398)
Analysis in vitro of the enzyme CRTISO establishes a poly-cis-carotenoid biosynthesis pathway in plants.,
Plant Physiol, 2004
Pubmed ID: 15557094

String Representations

InChiKey (Click to copy)
ATCICVFRSJQYDV-IFJQPPEWSA-N
InChi (Click to copy)
InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-
SMILES (Click to copy)
C(/C=C\C=C(/C)\CC/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)/CC/C=C(\C)/C

Other Databases

CHEBI ID
62463
PubChem CID
25244751
Carotenoid ID
CA00066

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 668.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 13.16
Molar Refractivity 185.67

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Created at
17th Nov 2021
Updated at
22nd Nov 2021