Structure Database (LMSD)

Common Name
(3'Z,5'Z)-Torulene
Systematic Name
(3'Z,5'Z)-3',4'-Didehydro-β,psi-carotene
Synonyms
LM ID
LMPR01070508
Formula
C40H54
Exact Mass
Calculate m/z
534.42255
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
Celastrus orbiculatus (#85181)
Magnoliopsida (#3398)
Sterically hindered carotenoids with 3Z, 5Z configuration from the seeds of oriental bitter sweet, Celastrus orbiculatus.,
Phytochemistry, 2009
Pubmed ID: 19467553

String Representations

InChiKey (Click to copy)
AIBOHNYYKWYQMM-NALUWMLISA-N
InChi (Click to copy)
InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13-,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24-,36-25+,37-27+
SMILES (Click to copy)
C1C(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/C=C(\C=C/C=C(\C)/C)/C)=C(C)CC1

Other Databases

PubChem CID
101480824
Carotenoid ID
CA00951

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 653.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 12.55
Molar Refractivity 183.39

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021