Structure Database (LMSD)

Common Name
Crocetindial
Systematic Name
8,8'-Diapocarotene-8,8'-dial
Synonyms
  • Crocetin dialdehyde
LM ID
LMPR0104010021
Formula
C20H24O2
Exact Mass
Calculate m/z
296.17763
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Acyclic diterpenoids [PR010401]

String Representations

InChiKey (Click to copy)
YHCIKUXPWFLCFN-QHUUTLAPSA-N
InChi (Click to copy)
InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+
SMILES (Click to copy)
C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crocus sativus (#82528)
Magnoliopsida (#3398)
Oxidative remodeling of chromoplast carotenoids: identification of the carotenoid dioxygenase CsCCD and CsZCD genes involved in Crocus secondary metabolite biogenesis.,
Plant Cell, 2003
Pubmed ID: 12509521

Other Databases

CHEBI ID
53166
LIPIDBANK ID
VCA1140
PubChem CID
11109238

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 348.38
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.84
Molar Refractivity 94.58

Admin

Created at
-
Updated at
2nd Nov 2021