Structure Database (LMSD)

Common Name
Renieracistene
Systematic Name
(7Z)-phi,chi-Carotene
Synonyms
LM ID
LMPR01071050
Formula
C40H48
Exact Mass
Calculate m/z
528.3756
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
unclassified Tethya (#2684942)
Demospongiae (#6042)
Biochemical studies on the carotenoids in porifera. Two natural 7-cis aromatic carotenoids from sea sponge Tethya amamensis,
Nippon Suisan Gakkaishi, 1982

String Representations

InChiKey (Click to copy)
YIQRIEBZKDZQLZ-WHJOMXHFSA-N
InChi (Click to copy)
InChI=1S/C40H48/c1-29(17-13-19-31(3)21-24-39-26-23-34(6)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-25-40-28-33(5)27-35(7)37(40)9/h11-28H,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22-,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C(=C/C1=CC(C)=CC(C)=C1C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C1C=CC(C)=C(C)C=1C)\C

Other Databases

PubChem CID
171121050
Carotenoid ID
CA00782

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 614.44
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 11.72
Molar Refractivity 181.82

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022