Structure Database (LMSD)

OH O OH H H P O O OH O P
Common Name
Prephytoene diphosphate
Systematic Name
Synonyms
LM ID
LMPR01070253
Formula
C40H68O7P2
Exact Mass
Calculate m/z
722.444031
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
RVCNKTPCHZNAAO-UZDKSQMHSA-N
InChi (Click to copy)
InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
SMILES (Click to copy)
[C@@]1(C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)[C@@]([H])([C@@]1([H])C=C(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)COP(=O)(O)OP(=O)(O)O

References

Other Databases

Wikipedia
Prephytoene_diphosphate
KEGG ID
C03427
HMDB ID
HMDB0003023
CHEBI ID
17090
PubChem CID
5280591
Carotenoid ID
CA00189

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 770.91
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 13.61
Molar Refractivity 207.12

Admin

Created at
-
Updated at
-