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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:04:05 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036886

Secondary Accession Numbers

HMDB36886

Metabolite Identification

Common Name

beta-Carotinal

Description

beta-Carotinal, also known as β-carotinal, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on beta-Carotinal.

Structure

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


  Mrv0541 05061309232D          

 31 31  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    5.0013   -1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    5.0013   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.8579   -4.9500    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
    2.1434   -6.1875    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
    3.5724   -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
    2.1434   -5.3625    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
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 24  1  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  2  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  2  0  0  0  0
 30  6  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  2  0  0  0  0
M  END

HMDB0036886
     RDKit          3D
beta-Carotinal
 71 71  0  0  0  0  0  0  0  0999 V2000
   -8.2842    0.2554    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157    0.8226    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    0.7502    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.1229    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -0.0789    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -0.7601    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.2382    3.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.9796    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.5535    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.7816    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.4006    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.2887   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6888    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.3925    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -0.7086    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -0.4000   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140   -0.7102   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -1.4155    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.3238   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182   -0.5606   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1388   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -0.3917   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308   -1.1029   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    0.0067   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   -0.2261   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.3068   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.9423   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    2.8120   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    0.6479   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    1.0791   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    1.4895   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8480    0.7111    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -0.8524    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3622    0.5061    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2836    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.2632    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -0.3738    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -1.8828    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.8991    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.4986    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.0430    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.2937    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.3739   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.0105   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.0273   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.2109    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.1206   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.2152    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    0.1258   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -0.6591    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.1936    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -1.8944    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    0.2004   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681   -1.0611   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.3780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518   -0.5579    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805   -2.1468   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261   -1.0643   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    0.5149   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.1437   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    1.5852   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.1335   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    3.2890   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    3.2496   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818    3.0965   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.4454   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.7215   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6178    1.8577   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9854    0.2114   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6578    1.1966   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6209    2.6039   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv0541 05061309232D          

 31 31  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    5.0013   -1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    5.0013   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    2.8579   -4.9500    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
    2.1434   -6.1875    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
    3.5724   -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
    2.1434   -5.3625    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
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 24  1  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  2  0  0  0  0
 26 20  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  2  0  0  0  0
 30  6  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036886

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

> <INCHI_KEY>
DFMMVLFMMAQXHZ-IPIGPKAOSA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.638

> <EXACT_MASS>
416.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.87393157303923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
7.603525913

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168847587359038

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
146.77890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036886
     RDKit          3D
beta-Carotinal
 71 71  0  0  0  0  0  0  0  0999 V2000
   -8.2842    0.2554    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157    0.8226    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    0.7502    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.1229    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -0.0789    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -0.7601    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.2382    3.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.9796    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.5535    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.7816    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.4006    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.2887   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6888    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.3925    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -0.7086    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -0.4000   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140   -0.7102   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -1.4155    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.3238   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182   -0.5606   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1388   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -0.3917   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308   -1.1029   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    0.0067   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   -0.2261   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.3068   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.9423   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    2.8120   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    0.6479   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    1.0791   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    1.4895   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8480    0.7111    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -0.8524    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3622    0.5061    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2836    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.2632    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -0.3738    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -1.8828    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.8991    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.4986    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.0430    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.2937    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.3739   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.0105   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.0273   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.2109    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.1206   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.2152    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    0.1258   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -0.6591    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.1936    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -1.8944    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    0.2004   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681   -1.0611   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.3780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518   -0.5579    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805   -2.1468   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261   -1.0643   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    0.5149   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.1437   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    1.5852   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.1335   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    3.2890   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    3.2496   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818    3.0965   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.4454   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.7215   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6178    1.8577   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9854    0.2114   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6578    1.1966   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6209    2.6039   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
M  END

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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   30                                                            
CONECT    7   30                                                            
CONECT    8    9   13                                                       
CONECT    9    8   14                                                       
CONECT   10   15   17                                                       
CONECT   11   16   18                                                       
CONECT   12   19   22                                                       
CONECT   13    8   24                                                       
CONECT   14    9   25                                                       
CONECT   15   10   24                                                       
CONECT   16   11   25                                                       
CONECT   17   10   26                                                       
CONECT   18   11   27                                                       
CONECT   19   12   28                                                       
CONECT   20   21   26                                                       
CONECT   21   20   29                                                       
CONECT   22   12   30                                                       
CONECT   23   27   31                                                       
CONECT   24    1   13   15                                                  
CONECT   25    2   14   16                                                  
CONECT   26    3   17   20                                                  
CONECT   27    4   18   23                                                  
CONECT   28    5   19   29                                                  
CONECT   29   21   28   30                                                  
CONECT   30    6    7   22   29                                             
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0036886
HETATM    1  C1  UNL     1      -8.284   0.255   1.751  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.716   0.823   0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.376   0.750   0.264  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.610   0.123   1.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.309  -0.079   1.350  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.710  -0.760   2.507  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.583  -1.238   3.633  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.431  -0.980   2.614  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.506  -0.554   1.573  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.194  -0.782   1.686  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.805  -0.401   0.712  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.471   0.289  -0.553  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.065  -0.689   0.961  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.194  -0.392   0.120  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.438  -0.709   0.419  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.561  -0.400  -0.445  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.814  -0.710  -0.166  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.101  -1.416   1.098  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.828  -0.324  -1.143  1.00  0.00           C  
HETATM   20  C20 UNL     1       9.118  -0.561  -1.008  1.00  0.00           C  
HETATM   21  C21 UNL     1      10.073  -0.139  -2.038  1.00  0.00           C  
HETATM   22  C22 UNL     1      11.352  -0.392  -1.872  1.00  0.00           C  
HETATM   23  C23 UNL     1      11.831  -1.103  -0.645  1.00  0.00           C  
HETATM   24  C24 UNL     1      12.324   0.007  -2.863  1.00  0.00           C  
HETATM   25  O1  UNL     1      13.552  -0.226  -2.722  1.00  0.00           O  
HETATM   26  C25 UNL     1      -5.943   1.307  -1.004  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.584   0.942  -1.532  1.00  0.00           C  
HETATM   28  C27 UNL     1      -6.164   2.812  -1.092  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.897   0.648  -2.054  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.300   1.079  -1.885  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.579   1.489  -0.484  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.848   0.711   2.658  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.221  -0.852   1.762  1.00  0.00           H  
HETATM   34  H3  UNL     1      -9.362   0.506   1.761  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.132  -0.284   2.193  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.683   0.263   0.577  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.080  -0.374   4.119  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.024  -1.883   4.313  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.347  -1.899   3.146  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.048  -1.499   3.514  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.791  -0.043   0.676  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.094  -1.294   2.595  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.428   1.374  -0.404  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.175  -0.010  -1.382  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.563  -0.027  -0.867  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.299  -1.211   1.905  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.052   0.121  -0.814  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.614  -1.215   1.349  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.336   0.126  -1.386  1.00  0.00           H  
HETATM   50  H19 UNL     1       7.200  -0.659   1.909  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.350  -2.194   1.359  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.096  -1.894   1.006  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.551   0.200  -2.068  1.00  0.00           H  
HETATM   54  H23 UNL     1       9.468  -1.061  -0.141  1.00  0.00           H  
HETATM   55  H24 UNL     1       9.757   0.378  -2.936  1.00  0.00           H  
HETATM   56  H25 UNL     1      11.452  -0.558   0.244  1.00  0.00           H  
HETATM   57  H26 UNL     1      11.480  -2.147  -0.691  1.00  0.00           H  
HETATM   58  H27 UNL     1      12.926  -1.064  -0.598  1.00  0.00           H  
HETATM   59  H28 UNL     1      12.008   0.515  -3.748  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.681   1.144  -2.675  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.761   1.585  -1.195  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.448  -0.133  -1.502  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.375   3.289  -0.137  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.181   3.250  -1.449  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.882   3.097  -1.884  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.839  -0.445  -1.775  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.477   0.721  -3.055  1.00  0.00           H  
HETATM   68  H37 UNL     1      -8.618   1.858  -2.635  1.00  0.00           H  
HETATM   69  H38 UNL     1      -8.985   0.211  -2.127  1.00  0.00           H  
HETATM   70  H39 UNL     1      -9.658   1.197  -0.223  1.00  0.00           H  
HETATM   71  H40 UNL     1      -8.621   2.604  -0.350  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4   26
CONECT    4    5    5   35
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37   38   39
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   13   13
CONECT   12   43   44   45
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18   19
CONECT   18   50   51   52
CONECT   19   20   20   53
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   24
CONECT   23   56   57   58
CONECT   24   25   25   59
CONECT   26   27   28   29
CONECT   27   60   61   62
CONECT   28   63   64   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   70   71
END

HMDB0036886
     RDKit          3D
beta-Carotinal
 71 71  0  0  0  0  0  0  0  0999 V2000
   -8.2842    0.2554    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7157    0.8226    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    0.7502    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.1229    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -0.0789    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -0.7601    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -1.2382    3.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.9796    2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -0.5535    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -0.7816    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.4006    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.2887   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.6888    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -0.3925    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -0.7086    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -0.4000   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8140   -0.7102   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -1.4155    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.3238   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1182   -0.5606   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0725   -0.1388   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -0.3917   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8308   -1.1029   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243    0.0067   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5521   -0.2261   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    1.3068   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.9423   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642    2.8120   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    0.6479   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3003    1.0791   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5793    1.4895   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8480    0.7111    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213   -0.8524    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3622    0.5061    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -0.2836    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    0.2632    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -0.3738    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -1.8828    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3475   -1.8991    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.4986    3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.0430    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -1.2937    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.3739   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.0105   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -0.0273   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -1.2109    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.1206   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.2152    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    0.1258   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -0.6591    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.1936    1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -1.8944    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514    0.2004   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4681   -1.0611   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7568    0.3780   -2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4518   -0.5579    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805   -2.1468   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261   -1.0643   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    0.5149   -3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805    1.1437   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    1.5852   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -0.1335   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    3.2890   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    3.2496   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818    3.0965   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.4454   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4766    0.7215   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6178    1.8577   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9854    0.2114   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6578    1.1966   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6209    2.6039   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Carotinal	Generator
Β-carotinal	Generator
8'-apo-beta,Psi-carotenal	HMDB
8'-apo-beta-Caroten-8'-al	HMDB
8'-apo-beta-Carotenal	HMDB
8'apo-beta,Psi-carotenal	HMDB
all-trans-8'-apo-beta-Carotenal	HMDB
all-trans-beta-apo-8'-Carotenal	HMDB
Apocarotenal	HMDB
b-apo-2-Carotinal	HMDB
beta -apo-8'-Carotenal	HMDB
beta-apo-8'-Carotenal	HMDB
beta-apo-8'-Carotenal (C30)	HMDB
beta-apo-Carotenal	HMDB
beta-Apocarotenal	HMDB
C Orange 16	HMDB
C.I. FOOD orange 6	HMDB
FOOD Orange 6	HMDB
trans-beta-apo-8'-Carotenal	HMDB

Chemical Formula

C₃₀H₄₀O

Average Molecular Weight

416.638

Monoisotopic Molecular Weight

416.307915902

IUPAC Name

(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

1107-26-2

SMILES

C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

InChI Key

DFMMVLFMMAQXHZ-IPIGPKAOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036886)
Cell membrane (HMDB: HMDB0036886)

Cellular substructure

Extracellular (HMDB: HMDB0036886)
Membrane (HMDB: HMDB0036886)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036886)

Source

Endogenous

Endogenous (HMDB: HMDB0036886)

Plant

Plant (HMDB: HMDB0036886)

Animal

Animal (HMDB: HMDB0036886)

Exogenous

Food

Food (HMDB: HMDB0036886)

Egg

Eggs (FooDB: FOOD00619)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036886)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036886)

Cellular process

Cell signaling (HMDB: HMDB0036886)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036886)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036886)

Nutrient

Nutrient (HMDB: HMDB0036886)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036886)

Emulsifier (HMDB: HMDB0036886)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 °C	Not Available
Boiling Point	575.00 to 576.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.2e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.652 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00083 g/L	ALOGPS
logP	7.97	ALOGPS
logP	7.6	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.78 m³·mol⁻¹	ChemAxon
Polarizability	53.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.024	31661259
DarkChem	[M-H]-	209.938	31661259
DeepCCS	[M+H]+	230.536	30932474
DeepCCS	[M-H]-	228.14	30932474
DeepCCS	[M-2H]-	261.025	30932474
DeepCCS	[M+Na]+	236.448	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.1	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.3	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Carotinal	C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4367.9	Standard polar	33892256
beta-Carotinal	C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3591.8	Standard non polar	33892256
beta-Carotinal	C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3489.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Carotinal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3225900000-d2baa1dc7793d3a3b499	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Carotinal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 10V, Negative-QTOF	splash10-014i-0000900000-c9ca0e8b6d681fe49c28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 20V, Negative-QTOF	splash10-00kr-0009600000-660217d6c18f92fe66f2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 40V, Negative-QTOF	splash10-0g4s-2329000000-d0b4bb7941c7ba5cc332	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 10V, Negative-QTOF	splash10-000i-0009200000-4e073e074aadc6451381	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 20V, Negative-QTOF	splash10-0019-0309100000-e09e16d62f218f631b81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 40V, Negative-QTOF	splash10-01bc-1129000000-795a7d721a467a18a49e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 10V, Positive-QTOF	splash10-014i-1676900000-b35a473d7da25e4f23be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 20V, Positive-QTOF	splash10-003r-1794000000-997fc4d3d0164b7e057e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 40V, Positive-QTOF	splash10-00nr-4695000000-03a939050ccebf072766	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 10V, Positive-QTOF	splash10-00n1-0369300000-8b76871549bfe44fd42e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 20V, Positive-QTOF	splash10-05ar-3958000000-da1a511a342b042a443b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotinal 40V, Positive-QTOF	splash10-000t-2921000000-f21d52bd7ab8b11b9d74	2021-09-24	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

FDB015844

KNApSAcK ID

C00045115

Chemspider ID

30777173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101701200

PDB ID

Not Available

ChEBI ID

175334

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1524671

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 beta-Carotinal (HMDB0036886)

MOL for HMDB0036886 (beta-Carotinal)

3D MOL for HMDB0036886 (beta-Carotinal)

3D SDF for HMDB0036886 (beta-Carotinal)

3D-SDF for HMDB0036886 (beta-Carotinal)

PDB for HMDB0036886 (beta-Carotinal)

3D PDB for HMDB0036886 (beta-Carotinal)

SMILES for HMDB0036886 (beta-Carotinal)

INCHI for HMDB0036886 (beta-Carotinal)

Structure for HMDB0036886 (beta-Carotinal)

3D Structure for HMDB0036886 (beta-Carotinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra