Structure Database (LMSD)

Common Name
all-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
LM ID
LMPR01070290
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
PGYAYSRVSAJXTE-MTYISEJWSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C(=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

Other Databases

KEGG ID
C08606
CHEBI ID
32446
PubChem CID
5281247
Carotenoid ID
CA00414

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 73.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.15
Molar Refractivity 186.63

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Updated at
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