Structure Database (LMSD)

Common Name
Torulene
Systematic Name
Synonyms
LM ID
LMPR01070088
Formula
C40H54
Exact Mass
Calculate m/z
534.42255
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Neurospora crassa (#5141)
Sordariomycetes (#147550)
A single five-step desaturase is involved in the carotenoid biosynthesis pathway to beta-carotene and torulene in Neurospora crassa.,
Fungal Genet Biol, 2000
Pubmed ID: 11017770

String Representations

InChiKey (Click to copy)
AIBOHNYYKWYQMM-MXBSLTGDSA-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)
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/C1=C(CCCC1(C)C)C)\C)/C)/C)/C

Other Databases

KEGG ID
C08613
CHEBI ID
9638
LIPIDBANK ID
VCA1006
PubChem CID
5281253
Carotenoid ID
CA00190

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 653.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.55
Molar Refractivity 183.39

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Created at
-
Updated at
2nd Oct 2021