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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:32 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0003101

Secondary Accession Numbers

HMDB03101

Metabolite Identification

Common Name

Violaxanthin

Description

Violaxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Xanthophylls arise by oxygenation of the carotene backbone. Thus, violaxanthin is considered to be an isoprenoid lipid molecule. Violaxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Violaxanthin is an orange-coloured pigment that is found in brown algae and various plants (e.g. pansies). It is biosynthesized from the epoxidation of zeaxanthin. Violaxanthin is a food additive that is only approved for use in Australia and New Zealand (INS: 161e) (PMID: 29890662 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304212017242D          

 44 47  0  0  0  0            999 V2000
 9993.907910000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 28  1  6  0  0  0
 40 28  1  6  0  0  0
M  END

HMDB0003101
     RDKit          3D
Violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    0.2458   -2.1459    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3197   -2.6931    3.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304212017242D          

 44 47  0  0  0  0            999 V2000
 9993.907910000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6221 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9100 9999.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0524 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.338210001.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1938 9998.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.013710000.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.953510000.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.766510000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4807 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0595 9998.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9091 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194910001.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.623310000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3372 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.051010000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.480610000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7648 9998.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1944 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.908210000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.335710000.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6219 9998.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0515 9999.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.049510000.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.765310001.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.9469 9999.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0072 9999.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.900410001.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.483710000.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7692 9999.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7692 9998.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9992.4837 9998.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1982 9998.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.1982 9999.8064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.476310001.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.761810001.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.761810000.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10007.4763 9999.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.190810000.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.190810001.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 33 38  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 38  1  0  0  0  0
 37  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33  9  1  0  0  0  0
 35 12  1  1  0  0  0
 27 41  1  0  0  0  0
 40 29  1  0  0  0  0
 42 30  1  0  0  0  0
 42 31  1  0  0  0  0
 44 32  1  1  0  0  0
 38  4  1  6  0  0  0
 37  4  1  6  0  0  0
 41 28  1  6  0  0  0
 40 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0003101

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\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_IDENTIFIER>
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

> <INCHI_KEY>
SZCBXWMUOPQSOX-WVJDLNGLSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.54275101659064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.32700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
violaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003101
     RDKit          3D
Violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    0.2458   -2.1459    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -1.0805    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.2942    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -2.2278    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -2.1802    3.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -3.0016    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -4.2061    4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -2.6833    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261   -3.3064    4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197   -2.6931    3.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5131   -2.4940    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937   -1.4524    3.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7038   -0.3072    3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -0.8724    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554   -1.9054    3.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2036   -1.2278    4.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   -2.9413    4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.6155    4.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -4.4140    5.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7360   -4.6119    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.1598    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    0.1236    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.1393   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.4567   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.3778   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    3.1653   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    2.5414   -2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    3.3494   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    3.2612   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    3.7698   -4.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    4.5733   -5.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354    3.4950   -4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    3.3317   -5.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312    2.6508   -4.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5233    3.5195   -3.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6190    3.1054   -3.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5039    4.1835   -4.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4343    2.1145   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591    1.3817   -1.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2800    0.3192   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2388    0.9533   -2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.2116   -4.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    0.2414   -4.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8105    0.6926   -4.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.3570    3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -3.0258    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.7301    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.6043    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -2.9407    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -1.2912    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -4.0859    5.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -4.3466    4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -5.1520    4.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -1.7739    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -4.2183    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    0.5245    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495    0.1513    3.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240   -0.4649    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963   -0.2818    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477   -0.1432    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   -2.4010    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552   -0.3339    4.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925   -3.7400    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -2.5039    5.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689   -4.4334    6.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -5.4826    5.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276   -4.0127    6.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9162   -5.2733    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -5.1422    3.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608   -3.9681    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    0.6738    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.4260    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.6884   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.8830   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    3.6294   -3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.4660   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    3.9435   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.9818   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    3.9932   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    2.7605   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    5.3061   -6.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    3.8975   -6.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    5.1256   -5.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511    3.2913   -3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4784    3.7506   -6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    4.5614   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4755    3.7477   -4.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6425    5.0289   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1512    1.5358   -3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0563    2.8096   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3250    2.0582   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6535   -0.2954   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713    1.3721   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170   -0.1724   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.6207   -5.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8351    0.6990   -5.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7729   -0.2724   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268    0.8895   -5.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -0.4580   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    1.0459   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 12 10  1  0
 36 34  1  0
 18 10  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 21-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-APR-20         0                                  
HETATM    1  C   UNK     0    8655.2958667.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.6288666.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8657.9658667.079   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8655.2998665.525   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8659.2988666.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8657.9658668.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8653.9628663.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8653.6268668.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8651.6478668.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.6318667.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8661.9648666.308   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8649.9788663.993   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8663.2978667.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6308666.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8663.2978668.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8665.9638667.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.2968666.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6298667.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.9618666.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.2978667.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.9618664.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.6308666.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8673.9628667.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8675.2948666.308   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.6278667.079   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8675.2948664.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8677.9638666.308   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8677.9598667.865   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8679.2958670.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8679.6348665.124   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8681.6138665.124   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8683.2818669.397   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8652.6368667.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8651.3038666.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8651.3038664.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8652.6368663.995   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8653.9708664.765   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8653.9708666.305   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8680.6228669.393   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8679.2898668.623   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8679.2898667.083   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8680.6228666.313   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8681.9568667.083   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8681.9568668.623   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6                                                  
CONECT    4   38   37                                                       
CONECT    5    3   10                                                       
CONECT    6    3                                                            
CONECT    7   37                                                            
CONECT    8   33                                                            
CONECT    9   33                                                            
CONECT   10    5   11                                                       
CONECT   11   10   13                                                       
CONECT   12   35                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   41                                                       
CONECT   28   41   40                                                       
CONECT   29   40                                                            
CONECT   30   42                                                            
CONECT   31   42                                                            
CONECT   32   44                                                            
CONECT   33   34   38    8    9                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   12                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38    7    4                                             
CONECT   38   33   37    1    4                                             
CONECT   39   40   44                                                       
CONECT   40   39   41   29   28                                             
CONECT   41   40   42   27   28                                             
CONECT   42   41   43   30   31                                             
CONECT   43   42   44                                                       
CONECT   44   39   43   32                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0003101
HETATM    1  C1  UNL     1       0.246  -2.146   2.476  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.283  -1.080   1.996  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.674  -1.294   2.315  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.222  -2.228   3.048  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.636  -2.180   3.182  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.495  -3.002   3.771  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.872  -4.206   4.407  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.903  -2.683   3.707  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.926  -3.306   4.172  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.320  -2.693   3.932  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.513  -2.494   2.511  1.00  0.00           O  
HETATM   12  C11 UNL     1       9.594  -1.452   3.486  1.00  0.00           C  
HETATM   13  C12 UNL     1       8.704  -0.307   3.061  1.00  0.00           C  
HETATM   14  C13 UNL     1      11.013  -0.872   3.666  1.00  0.00           C  
HETATM   15  C14 UNL     1      12.055  -1.905   3.839  1.00  0.00           C  
HETATM   16  O2  UNL     1      13.204  -1.228   4.339  1.00  0.00           O  
HETATM   17  C15 UNL     1      11.671  -2.941   4.839  1.00  0.00           C  
HETATM   18  C16 UNL     1      10.394  -3.615   4.488  1.00  0.00           C  
HETATM   19  C17 UNL     1       9.941  -4.414   5.687  1.00  0.00           C  
HETATM   20  C18 UNL     1      10.736  -4.612   3.369  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.828  -0.160   1.250  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.460   0.124   0.723  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.624   1.139  -0.147  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.884   1.457  -0.717  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.104   2.378  -1.625  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.932   3.165  -2.090  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.403   2.541  -2.196  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.734   3.349  -3.191  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.126   3.261  -3.567  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.801   3.770  -4.594  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.932   4.573  -5.519  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.135   3.495  -4.765  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.368   3.332  -5.107  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.431   2.651  -4.296  1.00  0.00           C  
HETATM   35  O3  UNL     1      -9.523   3.519  -3.041  1.00  0.00           O  
HETATM   36  C33 UNL     1     -10.619   3.105  -3.833  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.504   4.183  -4.438  1.00  0.00           C  
HETATM   38  C35 UNL     1     -11.434   2.114  -2.971  1.00  0.00           C  
HETATM   39  C36 UNL     1     -10.559   1.382  -1.981  1.00  0.00           C  
HETATM   40  O4  UNL     1     -11.280   0.319  -1.459  1.00  0.00           O  
HETATM   41  C37 UNL     1      -9.239   0.953  -2.508  1.00  0.00           C  
HETATM   42  C38 UNL     1      -9.160   1.212  -4.033  1.00  0.00           C  
HETATM   43  C39 UNL     1     -10.194   0.241  -4.607  1.00  0.00           C  
HETATM   44  C40 UNL     1      -7.810   0.693  -4.439  1.00  0.00           C  
HETATM   45  H1  UNL     1       0.523  -2.357   3.525  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.384  -3.026   1.833  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.760  -1.730   2.406  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.372  -0.604   1.775  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.573  -2.941   3.523  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.164  -1.291   2.746  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.817  -4.086   5.508  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.810  -4.347   4.065  1.00  0.00           H  
HETATM   53  H9  UNL     1       5.403  -5.152   4.214  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.125  -1.774   3.137  1.00  0.00           H  
HETATM   55  H11 UNL     1       7.779  -4.218   4.671  1.00  0.00           H  
HETATM   56  H12 UNL     1       9.432   0.525   2.687  1.00  0.00           H  
HETATM   57  H13 UNL     1       8.149   0.151   3.908  1.00  0.00           H  
HETATM   58  H14 UNL     1       8.124  -0.465   2.136  1.00  0.00           H  
HETATM   59  H15 UNL     1      11.196  -0.282   2.728  1.00  0.00           H  
HETATM   60  H16 UNL     1      10.948  -0.143   4.512  1.00  0.00           H  
HETATM   61  H17 UNL     1      12.372  -2.401   2.903  1.00  0.00           H  
HETATM   62  H18 UNL     1      12.955  -0.334   4.671  1.00  0.00           H  
HETATM   63  H19 UNL     1      12.493  -3.740   4.790  1.00  0.00           H  
HETATM   64  H20 UNL     1      11.705  -2.504   5.865  1.00  0.00           H  
HETATM   65  H21 UNL     1      10.769  -4.433   6.457  1.00  0.00           H  
HETATM   66  H22 UNL     1       9.751  -5.483   5.409  1.00  0.00           H  
HETATM   67  H23 UNL     1       9.028  -4.013   6.133  1.00  0.00           H  
HETATM   68  H24 UNL     1       9.916  -5.273   3.089  1.00  0.00           H  
HETATM   69  H25 UNL     1      11.667  -5.142   3.580  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.961  -3.968   2.452  1.00  0.00           H  
HETATM   71  H27 UNL     1       1.641   0.674   1.033  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.349  -0.426   0.999  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.294   1.688  -0.390  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.759   0.883  -0.332  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.169   3.629  -3.061  1.00  0.00           H  
HETATM   76  H32 UNL     1      -0.080   2.466  -2.311  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.585   3.943  -1.379  1.00  0.00           H  
HETATM   78  H34 UNL     1      -4.255   1.982  -1.740  1.00  0.00           H  
HETATM   79  H35 UNL     1      -3.024   3.993  -3.613  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.825   2.761  -2.838  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.544   5.306  -6.068  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.486   3.897  -6.326  1.00  0.00           H  
HETATM   83  H39 UNL     1      -4.136   5.126  -5.016  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.451   3.291  -3.484  1.00  0.00           H  
HETATM   85  H41 UNL     1      -8.478   3.751  -6.090  1.00  0.00           H  
HETATM   86  H42 UNL     1     -11.000   4.561  -5.333  1.00  0.00           H  
HETATM   87  H43 UNL     1     -12.475   3.748  -4.725  1.00  0.00           H  
HETATM   88  H44 UNL     1     -11.642   5.029  -3.699  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.151   1.536  -3.536  1.00  0.00           H  
HETATM   90  H46 UNL     1     -12.056   2.810  -2.326  1.00  0.00           H  
HETATM   91  H47 UNL     1     -10.325   2.058  -1.109  1.00  0.00           H  
HETATM   92  H48 UNL     1     -10.653  -0.295  -1.007  1.00  0.00           H  
HETATM   93  H49 UNL     1      -8.371   1.372  -1.990  1.00  0.00           H  
HETATM   94  H50 UNL     1      -9.117  -0.172  -2.466  1.00  0.00           H  
HETATM   95  H51 UNL     1      -9.649  -0.621  -5.116  1.00  0.00           H  
HETATM   96  H52 UNL     1     -10.835   0.699  -5.358  1.00  0.00           H  
HETATM   97  H53 UNL     1     -10.773  -0.272  -3.791  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.527   0.890  -5.457  1.00  0.00           H  
HETATM   99  H55 UNL     1      -7.782  -0.458  -4.239  1.00  0.00           H  
HETATM  100  H56 UNL     1      -7.068   1.046  -3.682  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   12   18
CONECT   11   12
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
END

HMDB0003101
     RDKit          3D
Violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
    0.2458   -2.1459    2.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -1.0805    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.2942    2.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -2.2278    3.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -2.1802    3.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -3.0016    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -4.2061    4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -2.6833    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261   -3.3064    4.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197   -2.6931    3.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5131   -2.4940    2.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937   -1.4524    3.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7038   -0.3072    3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -0.8724    3.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0554   -1.9054    3.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2036   -1.2278    4.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6714   -2.9413    4.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   -3.6155    4.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -4.4140    5.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7360   -4.6119    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.1598    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599    0.1236    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.1393   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.4567   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    2.3778   -1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    3.1653   -2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    2.5414   -2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    3.3494   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255    3.2612   -3.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007    3.7698   -4.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    4.5733   -5.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1354    3.4950   -4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    3.3317   -5.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312    2.6508   -4.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5233    3.5195   -3.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6190    3.1054   -3.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5039    4.1835   -4.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4343    2.1145   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591    1.3817   -1.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2800    0.3192   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2388    0.9533   -2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1600    1.2116   -4.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    0.2414   -4.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7595   -1.7301    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.6043    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -2.9407    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -1.2912    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -4.0859    5.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -4.3466    4.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -5.1520    4.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248   -1.7739    3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -4.2183    4.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    0.5245    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1495    0.1513    3.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240   -0.4649    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963   -0.2818    2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9477   -0.1432    4.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3723   -2.4010    2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552   -0.3339    4.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925   -3.7400    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -2.5039    5.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689   -4.4334    6.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -5.4826    5.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0276   -4.0127    6.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9162   -5.2733    3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668   -5.1422    3.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608   -3.9681    2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    0.6738    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.4260    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.6884   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    0.8830   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    3.6294   -3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799    2.4660   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    3.9435   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.9818   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    3.9932   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    2.7605   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435    5.3061   -6.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    3.8975   -6.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    5.1256   -5.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511    3.2913   -3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4784    3.7506   -6.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    4.5614   -5.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4755    3.7477   -4.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6425    5.0289   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1512    1.5358   -3.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0563    2.8096   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3250    2.0582   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6535   -0.2954   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3713    1.3721   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1170   -0.1724   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6487   -0.6207   -5.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8351    0.6990   -5.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7729   -0.2724   -3.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268    0.8895   -5.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7817   -0.4580   -4.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    1.0459   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(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	ChEBI
(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	ChEBI
e 161E	ChEBI
all-trans-Violaxanthin	Kegg
(3S,3's,5R,5'r,6S,6's)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3,3'-diol	Generator
(3S,3's,5R,5'r,6S,6's)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-β,β-carotene-3,3'-diol	Generator
(3S,5R,6S,3's,5'r,6's)-5,6,5',6'-DIEPOXY-5,6,5',6'-tetrahydro-b,b-carotene-3,3'-diol	Generator
(3S,5R,6S,3's,5'r,6's)-5,6,5',6'-DIEPOXY-5,6,5',6'-tetrahydro-β,β-carotene-3,3'-diol	Generator
Zeaxanthin diepoxide	HMDB
5,6:5',6'-Diepoxy-5,5',6,6'- tetrahydro-beta-carotene-3,3'-diol	HMDB
(3S,3’S,5R,5’r,6S,6’s)-5,6:5’,6’-diepoxy-5,5’,6,6’-tetrahydro-β,β-carotene-3,3’-diol	HMDB
all-e-Violaxanthin	HMDB
trans-Violaxanthin	HMDB
5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-beta-carotene-3,3′-diol	HMDB
5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-β-carotene-3,3′-diol	HMDB
Violaxanthin	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.884

Monoisotopic Molecular Weight

600.417860283

IUPAC Name

(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

violaxanthin

CAS Registry Number

126-29-4

SMILES

C\C(\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 Identifier

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

InChI Key

SZCBXWMUOPQSOX-WVJDLNGLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

violaxanthin (CHEBI:35288 )
C40 isoprenoids (tetraterpenes) (C08614 )
Carotenoids (C08614 )
C40 isoprenoids (tetraterpenes) (LMPR01070282 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.4e-09 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	8.33	ALOGPS
logP	7.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.33 m³·mol⁻¹	ChemAxon
Polarizability	74.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	286.707	30932474
DeepCCS	[M+Na]+	260.955	30932474
AllCCS	[M+H]+	266.8	32859911
AllCCS	[M+H-H2O]+	265.3	32859911
AllCCS	[M+NH4]+	268.2	32859911
AllCCS	[M+Na]+	268.6	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	243.8	32859911
AllCCS	[M+HCOO]-	249.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Violaxanthin	C\C(\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	6274.0	Standard polar	33892256
Violaxanthin	C\C(\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	4778.1	Standard non polar	33892256
Violaxanthin	C\C(\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	4774.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Violaxanthin,1TMS,isomer #1	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[Si](C)(C)C)CC2(C)C	4627.5	Semi standard non polar	33892256
Violaxanthin,2TMS,isomer #1	CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[Si](C)(C)C)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[Si](C)(C)C)CC2(C)C	4538.5	Semi standard non polar	33892256
Violaxanthin,1TBDMS,isomer #1	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[Si](C)(C)C(C)(C)C)CC2(C)C	4853.9	Semi standard non polar	33892256
Violaxanthin,2TBDMS,isomer #1	CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[Si](C)(C)C(C)(C)C)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[Si](C)(C)C(C)(C)C)CC2(C)C	5011.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Violaxanthin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violaxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violaxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violaxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violaxanthin GC-MS ("Violaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 10V, Positive-QTOF	splash10-0f89-0032597000-af64159ae48b8e1fa899	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 20V, Positive-QTOF	splash10-02ai-0295531000-02d9985c675cc61fb2a6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 40V, Positive-QTOF	splash10-03xr-3494200000-f5d8d58d659ed07feca7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 10V, Negative-QTOF	splash10-0002-0000090000-ced1b1342da183c34f3f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 20V, Negative-QTOF	splash10-0002-0100090000-01c9d49ff3b710660a47	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 40V, Negative-QTOF	splash10-0002-3700490000-fec974be88afdb5602d9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 10V, Positive-QTOF	splash10-0f89-0011092000-616fb8bff0a6bcc74ce7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 20V, Positive-QTOF	splash10-014i-0012290000-b312a11edc7cd7432753	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 40V, Positive-QTOF	splash10-0171-2239430000-8af32ab5bfa67570b0bb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 10V, Negative-QTOF	splash10-0002-0300090000-43c86f6f93850f3afb14	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 20V, Negative-QTOF	splash10-0002-0101290000-7bc5d7e172bc297a22ef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Violaxanthin 40V, Negative-QTOF	splash10-0002-0315190000-efe6c7c2ed7a99c422ba	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03460

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Violaxanthin

METLIN ID

Not Available

PubChem Compound

448438

PDB ID

Not Available

ChEBI ID

35288

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1588581

References

Synthesis Reference

Acemoglu, Murat; Uebelhart, Peter; Rey, Max; Eugster, Conrad Hans. , Zurich, Zurich, Switz. Syntheses of enantiomerically pure violaxanthins and related compounds. Helvetica Chimica Acta (1988), 71(5), 931-56.

Material Safety Data Sheet (MSDS)

Not Available

General References

Czeczuga-Semeniuk E, Wolczynski S: Identification of carotenoids in ovarian tissue in women. Oncol Rep. 2005 Nov;14(5):1385-92. [PubMed:16211314 ]
Wehner A, Grasses T, Jahns P: De-epoxidation of violaxanthin in the minor antenna proteins of photosystem II, LHCB4, LHCB5, and LHCB6. J Biol Chem. 2006 Aug 4;281(31):21924-33. Epub 2006 Jun 5. [PubMed:16754673 ]
Latowski D, Kruk J, Burda K, Skrzynecka-Jaskier M, Kostecka-Gugala A, Strzalka K: Kinetics of violaxanthin de-epoxidation by violaxanthin de-epoxidase, a xanthophyll cycle enzyme, is regulated by membrane fluidity in model lipid bilayers. Eur J Biochem. 2002 Sep;269(18):4656-65. [PubMed:12230579 ]
Torregrosa-Crespo J, Montero Z, Fuentes JL, Reig Garcia-Galbis M, Garbayo I, Vilchez C, Martinez-Espinosa RM: Exploring the Valuable Carotenoids for the Large-Scale Production by Marine Microorganisms. Mar Drugs. 2018 Jun 8;16(6). pii: md16060203. doi: 10.3390/md16060203. [PubMed:29890662 ]

Showing metabocard for Violaxanthin (HMDB0003101)

MOL for HMDB0003101 (Violaxanthin)

3D MOL for HMDB0003101 (Violaxanthin)

3D SDF for HMDB0003101 (Violaxanthin)

3D-SDF for HMDB0003101 (Violaxanthin)

PDB for HMDB0003101 (Violaxanthin)

3D PDB for HMDB0003101 (Violaxanthin)

SMILES for HMDB0003101 (Violaxanthin)

INCHI for HMDB0003101 (Violaxanthin)

Structure for HMDB0003101 (Violaxanthin)

3D Structure for HMDB0003101 (Violaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra