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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:31 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038504

Secondary Accession Numbers

HMDB38504

Metabolite Identification

Common Name

alpha-Micropteroxanthin B

Description

alpha-Micropteroxanthin B 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 significant number of articles have been published on alpha-Micropteroxanthin B.

Structure

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


  Mrv0541 02241208182D          

 29 29  0  0  0  0            999 V2000
   -5.7199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    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
    2.1437    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    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
    4.2893   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    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  2  0  0  0  0
  4  5  1  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

HMDB0038504
     RDKit          3D
alpha-Micropteroxanthin B
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -2.3502    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.0512    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -0.8762    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478    0.3710    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1935    0.0723   -0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014    1.2601   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    1.3592   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    1.9219    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    2.2788   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.0167   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    0.1077    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -0.1390   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.0133    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.4405    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.3159   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.2161   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.5637   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.4495   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.1410   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.3552    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.2366    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.6426   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017   -0.4929    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.8748   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -1.4611   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316   -0.7740    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218   -0.1240    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.3349    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.9618    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -2.4875    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300   -3.1725    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -2.4912    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7571   -1.6880    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0670    0.9182    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6169   -0.6909    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6605    2.2487   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    0.8506   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    2.3878    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    1.1373    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    2.6759    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    3.1494   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    2.6269   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    1.6958   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -0.2513   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    0.4100    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.4431   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.0780    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.1488    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.5133    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.6529   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.1169    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.8955   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -1.2805   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.9912   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.2622   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.1829    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.1748    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -1.0433   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.1075    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6417   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -2.3486   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -1.6273   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866   -0.1924   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -1.7876    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   -0.2261    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   -0.6402    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    1.5593    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    1.7784    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219    2.4103   -0.2243 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 10  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
M  END


  Mrv0541 02241208182D          

 29 29  0  0  0  0            999 V2000
   -5.7199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    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
    2.1437    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    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
    4.2893   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    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  2  0  0  0  0
  4  5  1  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>
HMDB0038504

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+

> <INCHI_KEY>
UKYBIQCVRBJWBE-GYVFJTMISA-N

> <FORMULA>
C27H40O2

> <MOLECULAR_WEIGHT>
396.6053

> <EXACT_MASS>
396.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40533117056973

> <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-2-en-1-ol

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
5.537962419000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.88677110555498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2905602138881291

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.9807

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-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-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038504
     RDKit          3D
alpha-Micropteroxanthin B
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -2.3502    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.0512    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -0.8762    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478    0.3710    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1935    0.0723   -0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014    1.2601   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    1.3592   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    1.9219    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    2.2788   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.0167   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    0.1077    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -0.1390   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.0133    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.4405    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.3159   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.2161   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.5637   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.4495   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.1410   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.3552    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.2366    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.6426   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017   -0.4929    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.8748   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -1.4611   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316   -0.7740    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218   -0.1240    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.3349    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.9618    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -2.4875    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300   -3.1725    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -2.4912    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7571   -1.6880    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0670    0.9182    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6169   -0.6909    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6605    2.2487   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    0.8506   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    2.3878    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    1.1373    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    2.6759    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    3.1494   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    2.6269   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    1.6958   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -0.2513   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    0.4100    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.4431   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.0780    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.1488    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.5133    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.6529   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.1169    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.8955   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -1.2805   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.9912   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.2622   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.1829    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.1748    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -1.0433   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.1075    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6417   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -2.3486   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -1.6273   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866   -0.1924   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -1.7876    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   -0.2261    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   -0.6402    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    1.5593    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    1.7784    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219    2.4103   -0.2243 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 10  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 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      -9.345  -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      -9.345   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       4.002   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.672   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    HMDB0038504
HETATM    1  C1  UNL     1      -6.276  -2.350   0.633  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.910  -1.051   0.306  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.175  -0.876   0.607  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.948   0.371   0.346  1.00  0.00           C  
HETATM    5  O1  UNL     1     -10.193   0.072  -0.167  1.00  0.00           O  
HETATM    6  C5  UNL     1      -8.201   1.260  -0.656  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.768   1.359  -0.273  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.672   1.922   1.135  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.044   2.279  -1.217  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.100  -0.017  -0.336  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.746   0.108   0.299  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.636  -0.139  -0.379  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.299  -0.013   0.214  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.116   0.440   1.619  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.258  -0.316  -0.525  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.104  -0.216  -0.036  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.179  -0.564  -0.827  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.462  -0.449  -0.338  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.233  -1.141  -1.890  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.545  -0.355   0.070  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.872  -0.237   0.578  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.942  -0.643  -0.152  1.00  0.00           C  
HETATM   23  C22 UNL     1       7.302  -0.493   0.430  1.00  0.00           C  
HETATM   24  C23 UNL     1       8.353  -0.875  -0.251  1.00  0.00           C  
HETATM   25  C24 UNL     1       8.047  -1.461  -1.637  1.00  0.00           C  
HETATM   26  C25 UNL     1       9.732  -0.774   0.145  1.00  0.00           C  
HETATM   27  C26 UNL     1      10.122  -0.124   1.413  1.00  0.00           C  
HETATM   28  C27 UNL     1       9.810   1.335   1.442  1.00  0.00           C  
HETATM   29  O2  UNL     1      10.483   1.962   0.364  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.306  -2.488   0.127  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.930  -3.172   0.192  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.127  -2.491   1.708  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.757  -1.688   1.096  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.067   0.918   1.322  1.00  0.00           H  
HETATM   35  H6  UNL     1     -10.617  -0.691   0.316  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.661   2.249  -0.573  1.00  0.00           H  
HETATM   37  H8  UNL     1      -8.345   0.851  -1.661  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.636   2.388   1.436  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.442   1.137   1.878  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.869   2.676   1.191  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.605   3.149  -1.555  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.122   2.627  -0.665  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.634   1.696  -2.097  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.947  -0.251  -1.393  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.639   0.410   1.323  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.745  -0.443  -1.401  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.931  -0.078   2.206  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.178   0.149   2.077  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.361   1.513   1.720  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.437  -0.653  -1.563  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.405   0.117   0.938  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.809  -0.896  -1.818  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.309  -1.280  -2.400  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.616  -1.991  -1.396  1.00  0.00           H  
HETATM   55  H26 UNL     1       3.788  -0.262  -2.085  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.979   0.183   1.275  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.086   0.175   1.550  1.00  0.00           H  
HETATM   58  H29 UNL     1       5.785  -1.043  -1.105  1.00  0.00           H  
HETATM   59  H30 UNL     1       7.410  -0.107   1.425  1.00  0.00           H  
HETATM   60  H31 UNL     1       7.500  -0.642  -2.152  1.00  0.00           H  
HETATM   61  H32 UNL     1       7.415  -2.349  -1.517  1.00  0.00           H  
HETATM   62  H33 UNL     1       8.985  -1.627  -2.174  1.00  0.00           H  
HETATM   63  H34 UNL     1      10.287  -0.192  -0.685  1.00  0.00           H  
HETATM   64  H35 UNL     1      10.272  -1.788   0.080  1.00  0.00           H  
HETATM   65  H36 UNL     1      11.244  -0.226   1.493  1.00  0.00           H  
HETATM   66  H37 UNL     1       9.724  -0.640   2.321  1.00  0.00           H  
HETATM   67  H38 UNL     1       8.765   1.559   1.442  1.00  0.00           H  
HETATM   68  H39 UNL     1      10.313   1.778   2.349  1.00  0.00           H  
HETATM   69  H40 UNL     1       9.822   2.410  -0.224  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   10
CONECT    3    4   33
CONECT    4    5    6   34
CONECT    5   35
CONECT    6    7   36   37
CONECT    7    8    9   10
CONECT    8   38   39   40
CONECT    9   41   42   43
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   46
CONECT   13   14   15   15
CONECT   14   47   48   49
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   20   20
CONECT   19   53   54   55
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   59
CONECT   24   25   26
CONECT   25   60   61   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   69
END

HMDB0038504
     RDKit          3D
alpha-Micropteroxanthin B
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2756   -2.3502    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099   -1.0512    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748   -0.8762    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9478    0.3710    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1935    0.0723   -0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014    1.2601   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7684    1.3592   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6719    1.9219    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436    2.2788   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -0.0167   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    0.1077    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -0.1390   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.0133    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.4405    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.3159   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.2161   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -0.5637   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.4495   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -1.1410   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.3552    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715   -0.2366    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419   -0.6426   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017   -0.4929    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3532   -0.8748   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -1.4611   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316   -0.7740    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1218   -0.1240    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    1.3349    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    1.9618    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056   -2.4875    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9300   -3.1725    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -2.4912    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7571   -1.6880    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0670    0.9182    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6169   -0.6909    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6605    2.2487   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3448    0.8506   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    2.3878    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422    1.1373    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8689    2.6759    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    3.1494   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216    2.6269   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    1.6958   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474   -0.2513   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    0.4100    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.4431   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.0780    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782    0.1488    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.5133    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.6529   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.1169    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -0.8955   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -1.2805   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.9912   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -0.2622   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.1829    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.1748    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -1.0433   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.1075    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -0.6417   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -2.3486   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -1.6273   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2866   -0.1924   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -1.7876    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   -0.2261    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   -0.6402    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    1.5593    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130    1.7784    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219    2.4103   -0.2243 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 10  2  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Micropteroxanthin b	Generator
Α-micropteroxanthin b	Generator
(3R,6S)-11',12'-dihydro-10'-apo-epsilon,Psi-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-2-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-2-en-1-ol

CAS Registry Number

148044-84-2

SMILES

C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+

InChI Key

UKYBIQCVRBJWBE-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

Not Available

Exogenous (HMDB: HMDB38504)

Food

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Process

Not Available

Role

Not Available

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	0.0026 g/L	ALOGPS
logP	6.33	ALOGPS
logP	5.54	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.89	ChemAxon
pKa (Strongest Basic)	-1.3	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	133.98 m³·mol⁻¹	ChemAxon
Polarizability	50.41 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]+	206.583	31661259
DarkChem	[M-H]-	206.101	31661259
DeepCCS	[M+H]+	212.239	30932474
DeepCCS	[M-H]-	209.866	30932474
DeepCCS	[M-2H]-	242.975	30932474
DeepCCS	[M+Na]+	218.317	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.4	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	207.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.25 minutes	32390414
Predicted by Siyang on May 30, 2022	23.723 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3791.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	554.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	271.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	939.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	600.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2106.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	764.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1534.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	818.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	196.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	516.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Micropteroxanthin B	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C	4410.6	Standard polar	33892256
alpha-Micropteroxanthin B	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C	3194.0	Standard non polar	33892256
alpha-Micropteroxanthin B	C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C	3218.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Micropteroxanthin B,1TMS,isomer #1	CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C	3449.3	Semi standard non polar	33892256
alpha-Micropteroxanthin B,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO	3397.1	Semi standard non polar	33892256
alpha-Micropteroxanthin B,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C	3419.3	Semi standard non polar	33892256
alpha-Micropteroxanthin B,1TBDMS,isomer #1	CC1=CC(O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C	3661.5	Semi standard non polar	33892256
alpha-Micropteroxanthin B,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO	3613.9	Semi standard non polar	33892256
alpha-Micropteroxanthin B,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO[Si](C)(C)C(C)(C)C	3877.5	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 - alpha-Micropteroxanthin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fa9-2109000000-e8c93671fb2c90bc0280	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Micropteroxanthin B GC-MS (2 TMS) - 70eV, Positive	splash10-004i-5221790000-1207ad0e6ab8963a8a33	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Micropteroxanthin B 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 - alpha-Micropteroxanthin B 10V, Positive-QTOF	splash10-004j-0129000000-7aedc94758ad6fdaca94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 20V, Positive-QTOF	splash10-0203-1894000000-05be031a3fe8ca600e84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 40V, Positive-QTOF	splash10-0gb9-7893000000-ba23f4ef51abc6567039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 10V, Negative-QTOF	splash10-0002-0009000000-205c811cfe923b79a5dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 20V, Negative-QTOF	splash10-002b-0009000000-02794e65309fc90bb9c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 40V, Negative-QTOF	splash10-004m-4349000000-7d153f2d6fac26120af2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 10V, Positive-QTOF	splash10-01ot-1439000000-058ce90b4b2f385857c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 20V, Positive-QTOF	splash10-01vt-1598000000-b4bec47e8e6c6ef422be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 40V, Positive-QTOF	splash10-01qa-1930000000-43ae096f2d69a6b7f002	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 10V, Negative-QTOF	splash10-0002-0009000000-dd1abad4b7843f879439	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 20V, Negative-QTOF	splash10-000b-0219000000-0ed6bcff08ce9062e6e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Micropteroxanthin B 40V, Negative-QTOF	splash10-0012-0249000000-26612b1cd746ba1db95b	2021-09-22	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

FDB017880

KNApSAcK ID

C00023129

Chemspider ID

35014589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752383

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 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for alpha-Micropteroxanthin B (HMDB0038504)

MOL for HMDB0038504 (alpha-Micropteroxanthin B)

3D MOL for HMDB0038504 (alpha-Micropteroxanthin B)

3D SDF for HMDB0038504 (alpha-Micropteroxanthin B)

3D-SDF for HMDB0038504 (alpha-Micropteroxanthin B)

PDB for HMDB0038504 (alpha-Micropteroxanthin B)

3D PDB for HMDB0038504 (alpha-Micropteroxanthin B)

SMILES for HMDB0038504 (alpha-Micropteroxanthin B)

INCHI for HMDB0038504 (alpha-Micropteroxanthin B)

Structure for HMDB0038504 (alpha-Micropteroxanthin B)

3D Structure for HMDB0038504 (alpha-Micropteroxanthin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra