Structure Database (LMSD)

Common Name
Isorenieradicistene
Systematic Name
(7Z,7'Z)-phi,phi-Carotene
Synonyms
LM ID
LMPR01071038
Formula
C40H48
Exact Mass
Calculate m/z
528.3756
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
unclassified Suberites (#2643559)
Demospongiae (#6042)
A New Carotenoid, Isorenieradicistene form the Sea Sponge Suberites sericeus,
NIPPON SUISAN GAKKAISHI, 1984

String Representations

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

Other Databases

PubChem CID
23425248
Carotenoid ID
CA00772

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 0
Hydrogen Bond Acceptors 0
logP 11.72
Molar Refractivity 181.82

Admin

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