Hmdb loader

Showing metabocard for alpha-Zeacarotene (HMDB0036909)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:33 UTC
Update Date2022-03-07 02:55:07 UTC
HMDB IDHMDB0036909
Secondary Accession Numbers
  • HMDB36909
Metabolite Identification
Common Namealpha-Zeacarotene
Descriptionalpha-Zeacarotene, also known as α-zeacarotene, belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Based on a literature review a small amount of articles have been published on alpha-Zeacarotene.
Structure
Data?1563862948
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036909 (alpha-Zeacarotene)


  Mrv0541 05061309242D          

 40 40  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 27  2  0  0  0  0
 37 29  1  0  0  0  0
 38  8  1  0  0  0  0
 38 28  2  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036909 (alpha-Zeacarotene)

HMDB0036909
     RDKit          3D
alpha-Zeacarotene
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.5925   -0.3657    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    0.1081    3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    0.6509    4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    0.0551    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.4619    2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.5448    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    1.7147    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.5891    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.1075    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    1.4119   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.8842   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.2424   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -0.3865   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.1978   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.4529   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.5152   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.1689   -3.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.7803   -5.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.2291   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.6713   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.7703   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1113   -1.8062    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6207   -1.4739    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9037    1.1528    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2652    0.8953    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9418    3.6406    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5893    0.6556    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2771   -1.4803   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6304   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.9047   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0899   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4703   -0.9617   -5.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7364   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.1571   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6270    2.1872    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -0.3839    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276    0.5068    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -0.9741   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4364   -2.0097    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0142   -1.9741    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5011   -3.4505    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6588   -3.2480    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8056   -2.1035   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6202   -0.0170    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2035    0.9751    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    1.9670    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5847    2.1597    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7978    1.1758   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END
Download

3D SDF for HMDB0036909 (alpha-Zeacarotene)


  Mrv0541 05061309242D          

 40 40  0  0  0  0            999 V2000
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  2  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 33  3  1  0  0  0  0
 33 19  2  0  0  0  0
 33 22  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35  5  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  2  0  0  0  0
 36  6  1  0  0  0  0
 36 25  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 27  2  0  0  0  0
 37 29  1  0  0  0  0
 38  8  1  0  0  0  0
 38 28  2  0  0  0  0
 39 30  1  0  0  0  0
 39 38  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 31  1  0  0  0  0
 40 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036909

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27-

> <INCHI_KEY>
IGABZIVJSNQMPZ-XWGRIQFUSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.8885

> <EXACT_MASS>
538.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.47037353697172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
11.933535940999999

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
193.8589

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036909 (alpha-Zeacarotene)

HMDB0036909
     RDKit          3D
alpha-Zeacarotene
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.5925   -0.3657    2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868    0.1081    3.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    0.6509    4.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088    0.0551    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.4619    2.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.5448    2.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    1.7147    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.5891    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    2.1075    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    1.4119   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.8842   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    0.2424   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -0.3865   -3.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    0.1978   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.4529   -3.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.5152   -2.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.1689   -3.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.7803   -5.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.2291   -3.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826   -0.6713   -2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -0.7703   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.2150   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -0.3041   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0041   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    0.2616    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.2011    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1225    0.7707    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4073    0.7227    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    1.3341    3.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    0.0857    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    0.0670    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5413   -0.5921    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1113   -1.8062    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4734   -2.3520    2.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1865   -2.3773    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7738   -1.7558   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8533   -0.2579   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5509    0.3641   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8089    1.4324    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9753    1.0569   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6207   -1.4739    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6180    0.0561    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0018    0.0283    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4176   -0.1657    5.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9037    1.1528    3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071    1.3704    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    0.3941    4.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893   -1.3243    3.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002   -0.9170    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657    0.0573    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    0.8953    3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2338    2.4284    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9418    3.6406    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716    2.5205    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658    3.0074    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    2.1821   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    0.6556    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    0.2105   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999    1.7681   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   -0.1031   -4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    0.0853   -4.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -1.4803   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.6304   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.9047   -4.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.0899   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -2.4205   -5.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -2.4399   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9617   -5.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7364   -4.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.1571   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -1.2794   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275    0.2861   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -2.0527   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -0.9903   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.5089   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    0.7477    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.2985   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.2716    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159    0.5341    3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650    1.5537    3.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6270    2.1872    2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0182   -0.3839    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276    0.5068    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9673   -0.9741   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4364   -2.0097    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0142   -1.9741    3.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5011   -3.4505    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6588   -3.2480    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1019   -1.9743   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8056   -2.1035   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6202   -0.0170    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1892    0.2007   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2035    0.9751    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8594    1.9670    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5847    2.1597    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1905    0.4203   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336    2.0336   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    1.1758   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  1  0
 17 19  2  0
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 21 22  1  0
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 25 26  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
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 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
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 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
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 27 78  1  0
 29 79  1  0
 29 80  1  0
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 31 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END
Download

PDB for HMDB0036909 (alpha-Zeacarotene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   22   25                                                       
CONECT   15   24   26                                                       
CONECT   16   23   27                                                       
CONECT   17   28   31                                                       
CONECT   18   13   32                                                       
CONECT   19   11   33                                                       
CONECT   20   12   34                                                       
CONECT   21   13   35                                                       
CONECT   22   14   33                                                       
CONECT   23   16   34                                                       
CONECT   24   15   35                                                       
CONECT   25   14   36                                                       
CONECT   26   15   36                                                       
CONECT   27   16   37                                                       
CONECT   28   17   38                                                       
CONECT   29   30   37                                                       
CONECT   30   29   39                                                       
CONECT   31   17   40                                                       
CONECT   32    1    2   18                                                  
CONECT   33    3   19   22                                                  
CONECT   34    4   20   23                                                  
CONECT   35    5   21   24                                                  
CONECT   36    6   25   26                                                  
CONECT   37    7   27   29                                                  
CONECT   38    8   28   39                                                  
CONECT   39   30   38   40                                                  
CONECT   40    9   10   31   39                                             
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END
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3D PDB for HMDB0036909 (alpha-Zeacarotene)

COMPND    HMDB0036909
HETATM    1  C1  UNL     1      11.592  -0.366   2.117  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.087   0.108   3.435  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.065   0.651   4.447  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.809   0.055   3.706  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.829  -0.462   2.747  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.780   0.545   2.360  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.389   1.715   1.706  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.336   2.589   2.473  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.145   2.108   0.455  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.222   1.412  -0.445  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.905   0.884  -1.669  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.940   0.242  -2.569  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.436  -0.386  -3.864  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.662   0.198  -2.284  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.787  -0.453  -3.227  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.484  -0.515  -2.972  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.583  -1.169  -3.918  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.173  -1.780  -5.183  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.309  -1.229  -3.683  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.683  -0.671  -2.499  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.646  -0.770  -2.325  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.280  -0.215  -1.145  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.613  -0.304  -0.958  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.323  -1.004  -2.051  1.00  0.00           C  
HETATM   25  C25 UNL     1      -3.220   0.262   0.231  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.520   0.201   0.455  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.122   0.771   1.650  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.407   0.723   1.885  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.983   1.334   3.149  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.324   0.086   0.955  1.00  0.00           C  
HETATM   31  C31 UNL     1      -8.633   0.067   1.239  1.00  0.00           C  
HETATM   32  C32 UNL     1      -9.541  -0.592   0.268  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.111  -1.806   0.922  1.00  0.00           C  
HETATM   34  C34 UNL     1      -9.473  -2.352   2.126  1.00  0.00           C  
HETATM   35  C35 UNL     1     -11.186  -2.377   0.404  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.774  -1.756  -0.831  1.00  0.00           C  
HETATM   37  C37 UNL     1     -11.853  -0.258  -0.648  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.551   0.364  -0.267  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.809   1.432   0.788  1.00  0.00           C  
HETATM   40  C40 UNL     1      -9.975   1.057  -1.509  1.00  0.00           C  
HETATM   41  H1  UNL     1      11.621  -1.474   2.123  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.618   0.056   1.975  1.00  0.00           H  
HETATM   43  H3  UNL     1      11.002   0.028   1.267  1.00  0.00           H  
HETATM   44  H4  UNL     1      12.418  -0.166   5.089  1.00  0.00           H  
HETATM   45  H5  UNL     1      12.904   1.153   3.903  1.00  0.00           H  
HETATM   46  H6  UNL     1      11.507   1.370   5.091  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.457   0.394   4.681  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.289  -1.324   3.254  1.00  0.00           H  
HETATM   49  H9  UNL     1       9.300  -0.917   1.846  1.00  0.00           H  
HETATM   50  H10 UNL     1       6.966   0.057   1.817  1.00  0.00           H  
HETATM   51  H11 UNL     1       7.265   0.895   3.327  1.00  0.00           H  
HETATM   52  H12 UNL     1       9.234   2.428   3.549  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.942   3.641   2.300  1.00  0.00           H  
HETATM   54  H14 UNL     1      10.372   2.521   2.131  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.666   3.007   0.069  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.484   2.182  -0.821  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.589   0.656   0.049  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.759   0.210  -1.425  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.400   1.768  -2.172  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.493  -0.103  -4.034  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.842   0.085  -4.678  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.277  -1.480  -3.808  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.279   0.630  -1.395  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.124  -0.905  -4.148  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.092  -0.090  -2.079  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.403  -2.420  -5.667  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.975  -2.440  -4.845  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.470  -0.962  -5.839  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.672  -1.736  -4.434  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.184  -0.157  -1.697  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.182  -1.279  -3.109  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.727   0.286  -0.374  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.956  -2.053  -2.043  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.417  -0.990  -1.996  1.00  0.00           H  
HETATM   75  H35 UNL     1      -3.069  -0.509  -3.036  1.00  0.00           H  
HETATM   76  H36 UNL     1      -2.589   0.748   0.954  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.095  -0.298  -0.307  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.520   1.272   2.416  1.00  0.00           H  
HETATM   79  H39 UNL     1      -7.616   0.534   3.597  1.00  0.00           H  
HETATM   80  H40 UNL     1      -6.165   1.554   3.865  1.00  0.00           H  
HETATM   81  H41 UNL     1      -7.627   2.187   2.922  1.00  0.00           H  
HETATM   82  H42 UNL     1      -7.018  -0.384   0.032  1.00  0.00           H  
HETATM   83  H43 UNL     1      -9.028   0.507   2.130  1.00  0.00           H  
HETATM   84  H44 UNL     1      -8.967  -0.974  -0.622  1.00  0.00           H  
HETATM   85  H45 UNL     1      -8.436  -2.010   2.186  1.00  0.00           H  
HETATM   86  H46 UNL     1     -10.014  -1.974   3.039  1.00  0.00           H  
HETATM   87  H47 UNL     1      -9.501  -3.451   2.210  1.00  0.00           H  
HETATM   88  H48 UNL     1     -11.659  -3.248   0.808  1.00  0.00           H  
HETATM   89  H49 UNL     1     -11.102  -1.974  -1.681  1.00  0.00           H  
HETATM   90  H50 UNL     1     -12.806  -2.103  -1.013  1.00  0.00           H  
HETATM   91  H51 UNL     1     -12.620  -0.017   0.148  1.00  0.00           H  
HETATM   92  H52 UNL     1     -12.189   0.201  -1.611  1.00  0.00           H  
HETATM   93  H53 UNL     1     -11.203   0.975   1.697  1.00  0.00           H  
HETATM   94  H54 UNL     1      -9.859   1.967   0.977  1.00  0.00           H  
HETATM   95  H55 UNL     1     -11.585   2.160   0.427  1.00  0.00           H  
HETATM   96  H56 UNL     1      -9.191   0.420  -1.936  1.00  0.00           H  
HETATM   97  H57 UNL     1      -9.534   2.034  -1.211  1.00  0.00           H  
HETATM   98  H58 UNL     1     -10.798   1.176  -2.228  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33   38   84
CONECT   33   34   35   35
CONECT   34   85   86   87
CONECT   35   36   88
CONECT   36   37   89   90
CONECT   37   38   91   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
END
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SMILES for HMDB0036909 (alpha-Zeacarotene)

CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C
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INCHI for HMDB0036909 (alpha-Zeacarotene)

InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-ZeacaroteneGenerator
Α-zeacaroteneGenerator
7',8'-dihydro-e,Y-caroteneHMDB
7',8'-dihydro-epsilon,Psi-caroteneHMDB
ZeacaroteneMeSH
beta-ZeacaroteneMeSH
Zeacarotene, (6R)-isomerMeSH
alpha-ZeacaroteneMeSH
Zeacarotene, (trans)-isomerMeSH
Chemical FormulaC40H58
Average Molecular Weight538.8885
Monoisotopic Molecular Weight538.453851856
IUPAC Name6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene
Traditional Name6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene
CAS Registry Number50657-19-7
SMILES
CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C
InChI Identifier
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27-
InChI KeyIGABZIVJSNQMPZ-XWGRIQFUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point637.98 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility8.7e-14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP15.272 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00029 g/LALOGPS
logP9.66ALOGPS
logP11.93ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity193.86 m³·mol⁻¹ChemAxon
Polarizability71.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+239.4931661259
DarkChem[M-H]-235.01131661259
DeepCCS[M+H]+253.58930932474
DeepCCS[M-H]-251.66330932474
DeepCCS[M-2H]-284.90330932474
DeepCCS[M+Na]+259.47830932474
AllCCS[M+H]+245.132859911
AllCCS[M+H-H2O]+243.532859911
AllCCS[M+NH4]+246.532859911
AllCCS[M+Na]+247.032859911
AllCCS[M-H]-226.332859911
AllCCS[M+Na-2H]-228.632859911
AllCCS[M+HCOO]-231.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.34 minutes32390414
Predicted by Siyang on May 30, 202248.1043 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.27 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6120.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1456.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid560.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid916.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid612.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1873.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1344.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4206.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1459.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2182.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1683.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid978.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate506.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1244.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-ZeacaroteneCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C4554.4Standard polar33892256
alpha-ZeacaroteneCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C4173.2Standard non polar33892256
alpha-ZeacaroteneCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C3945.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Zeacarotene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-4302950000-27b60893c00bca32c4702017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Positive-QTOFsplash10-000i-0124980000-58b95d0d723d2bca8c232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Positive-QTOFsplash10-0faj-0259800000-c3e052246bcd03dcdeab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Positive-QTOFsplash10-0fsj-2127900000-0fbf3edbe64b907d5ec52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Negative-QTOFsplash10-000i-0000090000-c6288f212389cca1b3172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Negative-QTOFsplash10-000i-0000190000-afc92eefb8c9366edd2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Negative-QTOFsplash10-00di-0136960000-fec3f49a4cca8dff5c872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Positive-QTOFsplash10-000i-2147950000-bdaef1cd07546db04d212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Positive-QTOFsplash10-005a-4265900000-1b1cb77ae7c1767bcd4f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Positive-QTOFsplash10-001i-1946300000-4e1be12013ceabb0424f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 10V, Negative-QTOFsplash10-000i-0011090000-9460551598dca65fa1722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 20V, Negative-QTOFsplash10-000i-0194270000-1f9a7667b5fef1d04da82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Zeacarotene 40V, Negative-QTOFsplash10-0zfr-2506910000-b2ca2224b25cd0dc8f762021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015873
KNApSAcK IDNot Available
Chemspider ID35014307
KEGG Compound IDC14146
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752085
PDB IDNot Available
ChEBI ID35063
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1416461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.