Structure database (LMSD)

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LM IDLMPR01080008
Common NameDecaprenoxanthin
Systematic Name(2R,6R,2'R,6'R)-2,2-bis(4-hydroxy-3-methyl- 2-butenyl)-ε,ε-carotene
Synonyms-
Exact Mass
672.5634 (neutral)    Calculate m/z:
FormulaC50H72
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassPolyterpenes [PR0108]
PubChem CID10211920
InChIKeyNTGKQTNJZISUML-AEHCAHAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C50H72/c1-37(2)25-31-45-33-29-43(9)47(49(45,11)12)35-27-41(7)23-17-21-3
9(5)19-15-16-20-40(6)22-18-24-42(8)28-36-48-44(10)30-34-46(50(48,13)14)32-26-38(
3)4/h15-30,35-36,45-48H,31-34H2,1-14H3/b16-15+,21-17+,22-18+,35-27+,36-28+,39-19
+,40-20+,41-23+,42-24+
SMILESC(/C)(\C)=C\CC1CC=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/C2C
(C)=CCC(C/C=C(\C)/C)C2(C)C)C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings2Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
814.52Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP15.48Molar
Refractivity
227.09