Structure database (LMSD)

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LM IDLMPR01070290
Common Nameall-trans-neoxanthin
Systematic Name(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-β,β-
carotene-3,5,3'-triol
Synonyms(1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-
TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,
9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL; Neoxanthin;
all-trans-Neoxanthin; neoxanthin
Exact Mass
600.4179 (neutral)    Calculate m/z:
FormulaC40H56O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5281247
KEGG IDC08606
CHEBI ID32446
InChIKeyPGYAYSRVSAJXTE-MTYISEJWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H56O4/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)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23
-24,33-34,41-43H,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
SMILESC(=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C([H])=[C@@]=C1[C@@](O)(C)C[C@@
H](O)CC1(C)C)\[C@]12C(C)(C)C[C@H](O)C[C@@]1(C)O2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
672.24Topological Polar
Surface Area
73.22Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP10.15Molar
Refractivity
186.63