Structure Database (LMSD)

Common Name
7,8-Didehydrorenieratene
Systematic Name
7,8-Didehydro-phi,chi-carotene
Synonyms
LM ID
LMPR01071051
Formula
C40H46
Exact Mass
Calculate m/z
526.35995
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
Halichondria japonica (#6062)
Demospongiae (#6042)
Two Natural Acetylenic Aromatic Carotenoids,
Bull Chem Soc Japan, 1973

String Representations

InChiKey (Click to copy)
OEQFLLIFMSPFLN-TWVJERRRSA-N
InChi (Click to copy)
InChI=1S/C40H46/c1-29(17-13-19-31(3)21-26-39-27-25-33(5)36(8)38(39)10)15-11-12-16-30(2)18-14-20-32(4)22-28-40-35(7)24-23-34(6)37(40)9/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,26-21+,29-15+,30-16+,31-19+,32-20+
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/C2C=CC(C)=C(C)C=2C)\C)=C(C)C=C1

Other Databases

PubChem CID
23425083
Carotenoid ID
CA00780

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 611.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 11.06
Molar Refractivity 179.67

Admin

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