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
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
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
Hydrogen Bond Acceptors
logP 11.06
Molar Refractivity 179.67

Admin

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