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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:35 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038505

Secondary Accession Numbers

HMDB38505

Metabolite Identification

Common Name

beta-Micropteroxanthin

Description

beta-Micropteroxanthin belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a small amount of articles have been published on beta-Micropteroxanthin.

Structure

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


  Mrv0541 02241209452D          

 29 29  0  0  0  0            999 V2000
   -5.7196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
M  END

HMDB0038505
     RDKit          3D
beta-Micropteroxanthin
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.6864   -2.7161    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324   -1.2488    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   -0.3903    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.9392    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.2427    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9339    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -2.3910    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.2248    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.8069    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.0049    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.4538    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.8876    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.4615   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.0816   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    1.0356   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.6009   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.4970   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    2.9521   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    1.2779   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -0.1147   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -0.7667   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -0.8519   -2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    1.0516   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.7556    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    1.6523   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.3696   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    0.5078    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9935    0.8488   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4778   -0.9588    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -2.9190    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -3.3404    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -3.0204   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -2.0314    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.8122   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -2.7972    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.8871   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -2.7514    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.8665   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.8507    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.0778   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.0153    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.3256   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.4612    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.5114   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -0.9445    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    2.0671   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -0.4390    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.0528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    3.6370   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.1193    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175    1.6368    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594    1.9679   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -0.7236    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2992   -0.0710   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -1.8321   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865   -0.2921   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -0.3642   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    1.7915    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858    2.7568    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    1.1519    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.1472   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.9210   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    2.4733   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325    1.4666   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986    2.4246    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.7119    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    0.1196   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -1.2498   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5573    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END


  Mrv0541 02241209452D          

 29 29  0  0  0  0            999 V2000
   -5.7196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7196   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4348   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038505

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+

> <INCHI_KEY>
IXMBIKPYQQTHKK-GYVFJTMISA-N

> <FORMULA>
C27H40O2

> <MOLECULAR_WEIGHT>
396.6053

> <EXACT_MASS>
396.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.749299277904335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
5.338397134333334

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.88677110555498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0364394354044775

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.86810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038505
     RDKit          3D
beta-Micropteroxanthin
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.6864   -2.7161    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324   -1.2488    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   -0.3903    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.9392    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.2427    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9339    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -2.3910    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.2248    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.8069    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.0049    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.4538    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.8876    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.4615   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.0816   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    1.0356   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.6009   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.4970   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    2.9521   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    1.2779   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -0.1147   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -0.7667   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -0.8519   -2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    1.0516   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.7556    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    1.6523   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.3696   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    0.5078    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9935    0.8488   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4778   -0.9588    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -2.9190    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -3.3404    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -3.0204   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -2.0314    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.8122   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -2.7972    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.8871   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -2.7514    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.8665   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.8507    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.0778   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.0153    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.3256   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.4612    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.5114   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -0.9445    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    2.0671   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -0.4390    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.0528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    3.6370   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.1193    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175    1.6368    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594    1.9679   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -0.7236    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2992   -0.0710   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -1.8321   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865   -0.2921   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -0.3642   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    1.7915    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858    2.7568    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    1.1519    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.1472   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.9210   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    2.4733   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325    1.4666   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986    2.4246    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.7119    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    0.1196   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -1.2498   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5573    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.677   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.677  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.344  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.014  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.014   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.344   0.768   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.012  -2.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.679  -2.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.679   0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.344   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.009   0.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.674   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.339   0.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.004   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.331   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.666   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.336   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.671   0.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.007   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.342   0.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.677   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.012   0.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.009   2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.331   2.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.007  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.012   2.311   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.433   1.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.256   1.856   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   28   29                                             
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   27                                                       
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26   20                                                            
CONECT   27   23                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0038505
HETATM    1  C1  UNL     1      -6.686  -2.716   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.032  -1.249   0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.049  -0.390   0.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.666  -0.939   0.080  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.573  -0.243   0.038  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.257  -0.934   0.077  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.226  -2.391   0.177  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.155  -0.225   0.029  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.170  -0.807   0.059  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.216  -0.005   0.008  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.592  -0.454   0.030  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.922  -1.888   0.133  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.573   0.462  -0.034  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.948   0.082  -0.019  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.885   1.036  -0.083  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.296   0.601  -0.065  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.249   1.497  -0.128  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.813   2.952  -0.209  1.00  0.00           C  
HETATM   19  C19 UNL     1       9.690   1.278  -0.199  1.00  0.00           C  
HETATM   20  C20 UNL     1      10.184  -0.115  -0.356  1.00  0.00           C  
HETATM   21  C21 UNL     1       9.938  -0.767  -1.682  1.00  0.00           C  
HETATM   22  O1  UNL     1       8.646  -0.852  -2.074  1.00  0.00           O  
HETATM   23  C22 UNL     1      -6.297   1.052  -0.071  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.868   1.756   1.230  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.549   1.652  -1.263  1.00  0.00           C  
HETATM   26  C25 UNL     1      -7.728   1.370  -0.282  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.747   0.508   0.351  1.00  0.00           C  
HETATM   28  O2  UNL     1      -9.994   0.849  -0.192  1.00  0.00           O  
HETATM   29  C27 UNL     1      -8.478  -0.959   0.130  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.063  -2.919   1.116  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.589  -3.340   0.341  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.089  -3.020  -0.666  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.525  -2.031   0.143  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.590   0.812  -0.010  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.236  -2.797   0.411  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.698  -2.887  -0.704  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.872  -2.751   1.043  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.268   0.867  -0.037  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.377  -1.851   0.111  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.024   1.078  -0.054  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.808  -2.015   0.832  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.228  -2.326  -0.832  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.125  -2.461   0.638  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.296   1.511  -0.099  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.241  -0.945   0.036  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.633   2.067  -0.145  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.513  -0.439   0.051  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.149   3.053  -1.091  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.660   3.637  -0.248  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.170   3.119   0.693  1.00  0.00           H  
HETATM   51  H22 UNL     1      10.117   1.637   0.795  1.00  0.00           H  
HETATM   52  H23 UNL     1      10.159   1.968  -0.967  1.00  0.00           H  
HETATM   53  H24 UNL     1       9.721  -0.724   0.460  1.00  0.00           H  
HETATM   54  H25 UNL     1      11.299  -0.071  -0.144  1.00  0.00           H  
HETATM   55  H26 UNL     1      10.323  -1.832  -1.611  1.00  0.00           H  
HETATM   56  H27 UNL     1      10.586  -0.292  -2.478  1.00  0.00           H  
HETATM   57  H28 UNL     1       8.418  -0.364  -2.881  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.795   1.791   1.867  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.486   2.757   1.048  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.102   1.152   1.727  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.298   2.147  -1.947  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.970   0.921  -1.826  1.00  0.00           H  
HETATM   63  H34 UNL     1      -4.907   2.473  -0.917  1.00  0.00           H  
HETATM   64  H35 UNL     1      -7.933   1.467  -1.375  1.00  0.00           H  
HETATM   65  H36 UNL     1      -7.899   2.425   0.103  1.00  0.00           H  
HETATM   66  H37 UNL     1      -8.795   0.712   1.438  1.00  0.00           H  
HETATM   67  H38 UNL     1     -10.655   0.120  -0.128  1.00  0.00           H  
HETATM   68  H39 UNL     1      -8.904  -1.250  -0.851  1.00  0.00           H  
HETATM   69  H40 UNL     1      -8.993  -1.557   0.899  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   23
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    8    8
CONECT    7   35   36   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   13   13
CONECT   12   41   42   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   18   48   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   57
CONECT   23   24   25   26
CONECT   24   58   59   60
CONECT   25   61   62   63
CONECT   26   27   64   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   68   69
END

HMDB0038505
     RDKit          3D
beta-Micropteroxanthin
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.6864   -2.7161    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324   -1.2488    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   -0.3903    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -0.9392    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.2427    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.9339    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -2.3910    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.2248    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.8069    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -0.0049    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.4538    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.8876    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.4615   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.0816   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    1.0356   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    0.6009   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.4970   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129    2.9521   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    1.2779   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840   -0.1147   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9378   -0.7667   -1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -0.8519   -2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    1.0516   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    1.7556    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    1.6523   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.3696   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    0.5078    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9935    0.8488   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4778   -0.9588    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -2.9190    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -3.3404    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -3.0204   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -2.0314    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.8122   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -2.7972    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.8871   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -2.7514    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.8665   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.8507    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    1.0778   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -2.0153    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -2.3256   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.4612    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.5114   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -0.9445    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    2.0671   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -0.4390    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.0528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    3.6370   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    3.1193    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175    1.6368    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1594    1.9679   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7208   -0.7236    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2992   -0.0710   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -1.8321   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865   -0.2921   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -0.3642   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    1.7915    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858    2.7568    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    1.1519    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.1472   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.9210   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    2.4733   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325    1.4666   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986    2.4246    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7953    0.7119    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    0.1196   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -1.2498   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -1.5573    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Micropteroxanthin	Generator
Β-micropteroxanthin	Generator
(3R)-11',12'-dihydro-10'-apo-beta,Psi-carotene-3,10'-diol	HMDB
11',12'-dihydro-10'-apo-b-Carotene-3,10'-diol	HMDB

Chemical Formula

C₂₇H₄₀O₂

Average Molecular Weight

396.6053

Monoisotopic Molecular Weight

396.302830524

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

148031-80-5

SMILES

C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+

InChI Key

IXMBIKPYQQTHKK-GYVFJTMISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038505)
Cell membrane (HMDB: HMDB0038505)

Cellular substructure

Extracellular (HMDB: HMDB0038505)
Membrane (HMDB: HMDB0038505)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038505)

Source

Endogenous

Endogenous (HMDB: HMDB0038505)

Animal

Animal (HMDB: HMDB0038505)

Exogenous

Food

Food (HMDB: HMDB0038505)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038505)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038505)

Cellular process

Cell signaling (HMDB: HMDB0038505)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038505)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038505)

Nutrient

Nutrient (HMDB: HMDB0038505)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038505)

Emulsifier (HMDB: HMDB0038505)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	6.37	ALOGPS
logP	5.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.89	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.87 m³·mol⁻¹	ChemAxon
Polarizability	50.75 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.328	31661259
DarkChem	[M-H]-	206.526	31661259
DeepCCS	[M+H]+	216.613	30932474
DeepCCS	[M-H]-	214.218	30932474
DeepCCS	[M-2H]-	247.149	30932474
DeepCCS	[M+Na]+	222.559	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	203.8	32859911
AllCCS	[M+Na-2H]-	205.8	32859911
AllCCS	[M+HCOO]-	208.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Micropteroxanthin	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4430.1	Standard polar	33892256
beta-Micropteroxanthin	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	3310.1	Standard non polar	33892256
beta-Micropteroxanthin	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	3290.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Micropteroxanthin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C)C(C)(C)CC(O)C1	3468.5	Semi standard non polar	33892256
beta-Micropteroxanthin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)CC(O[Si](C)(C)C)C1	3406.7	Semi standard non polar	33892256
beta-Micropteroxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	3413.5	Semi standard non polar	33892256
beta-Micropteroxanthin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O)C1	3686.9	Semi standard non polar	33892256
beta-Micropteroxanthin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3628.1	Semi standard non polar	33892256
beta-Micropteroxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	3876.5	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 - beta-Micropteroxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uei-1009000000-ddd07749ac9a1ddb09ce	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Micropteroxanthin GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-6310790000-31dc65759dbe905627ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Micropteroxanthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - beta-Micropteroxanthin 10V, Positive-QTOF	splash10-004j-0129000000-adbd2f32867d28ff8575	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 20V, Positive-QTOF	splash10-0203-1984000000-64c0d0b48508e6210587	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 40V, Positive-QTOF	splash10-014j-5953000000-f9a804daeada18b2a590	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 10V, Negative-QTOF	splash10-0002-0009000000-5d0b24ba52c82988c308	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 20V, Negative-QTOF	splash10-002b-0009000000-39ff145552813d747071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 40V, Negative-QTOF	splash10-002e-5449000000-c95d274a4b5b16d13dcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 10V, Negative-QTOF	splash10-0002-0009000000-6a0a2d781704ca1f3ec4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 20V, Negative-QTOF	splash10-0002-0219000000-54210848643dc7e98154	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 40V, Negative-QTOF	splash10-01p2-0149000000-cd845e5eaf3531705346	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 10V, Positive-QTOF	splash10-0002-0339000000-1bfecd7bab109d3c5b9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 20V, Positive-QTOF	splash10-0h2b-1569000000-016d5e3b4f94759164a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Micropteroxanthin 40V, Positive-QTOF	splash10-02aj-1930000000-c95b9db6fa088167916c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017882

KNApSAcK ID

C00023123

Chemspider ID

35014590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752384

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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Showing metabocard for beta-Micropteroxanthin (HMDB0038505)

MOL for HMDB0038505 (beta-Micropteroxanthin)

3D MOL for HMDB0038505 (beta-Micropteroxanthin)

3D SDF for HMDB0038505 (beta-Micropteroxanthin)

3D-SDF for HMDB0038505 (beta-Micropteroxanthin)

PDB for HMDB0038505 (beta-Micropteroxanthin)

3D PDB for HMDB0038505 (beta-Micropteroxanthin)

SMILES for HMDB0038505 (beta-Micropteroxanthin)

INCHI for HMDB0038505 (beta-Micropteroxanthin)

Structure for HMDB0038505 (beta-Micropteroxanthin)

3D Structure for HMDB0038505 (beta-Micropteroxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra