Structure Database (LMSD)

Common Name
Neoflor
Systematic Name
(3S,5R,6R,3'S,5'R,6'R)-6',7'-Didehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5,6,3',5'-pentol
Synonyms
LM ID
LMPR01070677
Formula
C40H58O5
Exact Mass
Calculate m/z
618.428425
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
Trollius europaeus (#212754)
Magnoliopsida (#3398)
Neoflor und 6-Epineoflor aus Blüten von Trollius europaeus; Hochfeld-1H-NMR-Spektren von Neoxanthin und (9′Z)-Neoxanthin,
Helv Chim Acta, 1990

String Representations

InChiKey (Click to copy)
MMYRDQLKHIDOMP-OXIRUTRGSA-N
InChi (Click to copy)
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-21,23-24,33-34,41-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40+/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=[C@@]=C2[C@@](O)(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C[C@H]1O

Other Databases

PubChem CID
14701076
Carotenoid ID
CA00356

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 693.39
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 9.10
Molar Refractivity 189.99

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021