Marvin  03020612002D          

 44 47  0  0  0  0            999 V2000
    6.9713    0.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9592    1.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2445    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841    0.3188    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2568    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    1.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5901   -0.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8804   -0.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    0.6670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.2996   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0245   -0.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7340   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 12  1  0  0  0  0
 12 14  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  1  0  0  0
  2  3  1  0  0  0  0
  8 12  1  0  0  0  0
 35 36  1  0  0  0  0
 40 43  1  0  0  0  0
 25 27  1  0  0  0  0
  1  5  1  1  0  0  0
  5 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 33  1  1  0  0  0
M  END
> <ID>
CHEBI:35288

> <NAME>
all-trans-violaxanthin

> <DEFINITION>
The all-trans-stereoisomer of violaxanthin.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46568; CHEBI:9993; CHEBI:22351

> <SYNONYM>
Violaxanthin; E 161e; all-trans-violaxanthin; all-trans-Violaxanthin; (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL; (3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol

> <IUPAC_NAME>
(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol

> <FORMULA>
C40H56O4

> <MASS>
600.87024

> <MONOISOTOPIC_MASS>
600.41786

> <CHARGE>
0

> <SMILES>
CC(\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

> <INCHIKEY>
SZCBXWMUOPQSOX-WVJDLNGLSA-N

> <CAS_REGISTRY_NUMBER>
126-29-4

> <REAXYS_REGISTRY_NUMBER>
101269

> <CHEMIDPLUS>
126-29-4

> <KEGG_COMPOUND_ACCESSION>
C08614

> <KNAPSACK_ACCESSION>
C00003787

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR01070282

> <METACYC_ACCESSION>
CPD1F-133

> <PDBECHEM_ACCESSION>
XAT

> <WIKIPEDIA_ACCESSION>
Violaxanthin

> <PUBMED_CITATION>
23820691; 24032717; 24506237

$$$$