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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:55:17 UTC

Update Date

2021-09-26 22:58:51 UTC

HMDB ID

HMDB0248519

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apo-8'-carotenoic Acid

Description

Apo-8'-carotenoic Acid, also known as apo-8'-carotenoate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Apo-8'-carotenoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apo-8'-carotenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apo-8'-carotenoic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112103552D          

 32 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  3  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END

HMDB0248519
     RDKit          3D
Apo-8'-carotenoic Acid
 72 72  0  0  0  0  0  0  0  0999 V2000
    0.5438    0.6394   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.1223   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -0.2478    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.2100    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.1794    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.2460    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.7400   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.2998    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.5230    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.8769    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    1.1739    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2754    1.1424    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9241    1.9157   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0261    2.8079   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    1.9859   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    0.6920   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -0.0567   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202   -0.2336   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.1049   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.1305   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -0.1092   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -0.5900   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.9195    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -1.3687    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.9402   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   -1.2007   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -1.5355    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533   -1.8390    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8434   -1.9121   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -2.1158    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -2.4231    2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4555   -2.0450    3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.6148   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.7300   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.0909   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.6220    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.7348    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9341    1.3664   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    1.5710   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.0239   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.0424    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279    0.3105    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    0.8699    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716    0.4778    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.1742    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987    1.3710   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    2.7057    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660    3.6478   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    3.2275   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570    2.5440   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    1.7610   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -0.7077   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136   -0.7078   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.6516   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -1.2311   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671   -0.4783   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402    0.2717   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.5242    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.4856   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.0592   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.6919    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -2.3770    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -1.5085    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.6143    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341   -0.6706   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475   -1.1827   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408   -1.5044    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -2.6784   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193   -2.3547    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.9623   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -1.1216    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
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 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 16 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
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 14 50  1  0
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 21 61  1  0
 22 62  1  0
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 24 64  1  0
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 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
M  END

  Mrv1652309112103552D          

 32 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  3  1  4  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
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 15 16  1  4  0  0  0
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 21 22  1  4  0  0  0
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 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248519

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)

> <INCHI_KEY>
MREKHRDVEZGVPJ-UHFFFAOYSA-N

> <FORMULA>
C30H40O2

> <MOLECULAR_WEIGHT>
432.648

> <EXACT_MASS>
432.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.881779536478035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
7.7621421653333345

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209474020536

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
147.70430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248519
     RDKit          3D
Apo-8'-carotenoic Acid
 72 72  0  0  0  0  0  0  0  0999 V2000
    0.5438    0.6394   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.1223   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -0.2478    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.2100    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.1794    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.2460    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.7400   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.2998    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.5230    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.8769    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    1.1739    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2754    1.1424    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9241    1.9157   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0261    2.8079   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    1.9859   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    0.6920   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -0.0567   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202   -0.2336   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.1049   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.1305   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -0.1092   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -0.5900   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.9195    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -1.3687    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.9402   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   -1.2007   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -1.5355    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533   -1.8390    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8434   -1.9121   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -2.1158    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -2.4231    2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4555   -2.0450    3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.6148   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.7300   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.0909   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.6220    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.7348    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.5416    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.3664   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    1.5710   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.0239   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.0424    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279    0.3105    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    0.8699    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716    0.4778    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.1742    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987    1.3710   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    2.7057    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660    3.6478   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    3.2275   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570    2.5440   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    1.7610   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -0.7077   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136   -0.7078   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.6516   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -1.2311   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671   -0.4783   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402    0.2717   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.5242    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.4856   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.0592   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.6919    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -2.3770    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -1.5085    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.6143    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341   -0.6706   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475   -1.1827   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408   -1.5044    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -2.6784   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193   -2.3547    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.9623   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -1.1216    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 16 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337  20.020   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.003  22.330   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   16                                                            
CONECT   32   12                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0248519
HETATM    1  C1  UNL     1       0.544   0.639  -1.758  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.185   0.122  -0.575  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.426  -0.248   0.626  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.793  -0.210   0.907  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.107  -0.179   1.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.193   0.246   0.502  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.878   0.740  -0.834  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.453   0.300   1.190  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.664   0.523   1.107  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.735   0.877   0.259  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.938   1.174   0.840  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.275   1.142   2.244  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.924   1.916  -0.069  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.026   2.808  -0.897  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.233   1.986  -1.864  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.857   0.692  -1.235  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.792  -0.057  -1.919  1.00  0.00           C  
HETATM   18  C18 UNL     1      -8.120  -0.234  -1.435  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.512  -0.105  -0.477  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.465   0.131  -1.531  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.789  -0.109  -1.357  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.299  -0.590  -0.110  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.557  -0.920   0.224  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.667  -1.369   1.655  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.608  -0.940  -0.741  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.884  -1.201  -0.612  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.601  -1.536   0.582  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.853  -1.839   0.734  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.843  -1.912  -0.361  1.00  0.00           C  
HETATM   30  C30 UNL     1      11.342  -2.116   2.093  1.00  0.00           C  
HETATM   31  O1  UNL     1      12.515  -2.423   2.395  1.00  0.00           O  
HETATM   32  O2  UNL     1      10.455  -2.045   3.206  1.00  0.00           O  
HETATM   33  H1  UNL     1       1.256   0.615  -2.620  1.00  0.00           H  
HETATM   34  H2  UNL     1       0.271   1.730  -1.653  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.368   0.091  -2.067  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.151  -0.622   1.422  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.478  -0.735   2.205  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.477  -0.542   2.249  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.934   1.366  -0.842  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.636   1.571  -1.096  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.888  -0.024  -1.608  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.182   0.042   2.339  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.128   0.310   2.204  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.559   0.870   2.998  1.00  0.00           H  
HETATM   45  H13 UNL     1      -9.172   0.478   2.462  1.00  0.00           H  
HETATM   46  H14 UNL     1      -8.730   2.174   2.488  1.00  0.00           H  
HETATM   47  H15 UNL     1      -9.699   1.371  -0.506  1.00  0.00           H  
HETATM   48  H16 UNL     1      -9.378   2.706   0.668  1.00  0.00           H  
HETATM   49  H17 UNL     1      -8.566   3.648  -1.408  1.00  0.00           H  
HETATM   50  H18 UNL     1      -7.291   3.227  -0.125  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.357   2.544  -2.279  1.00  0.00           H  
HETATM   52  H20 UNL     1      -7.928   1.761  -2.742  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.218  -0.708  -1.268  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.314  -0.708  -2.722  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.152   0.652  -2.479  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.753  -1.231  -1.840  1.00  0.00           H  
HETATM   57  H25 UNL     1      -8.567  -0.478  -0.464  1.00  0.00           H  
HETATM   58  H26 UNL     1      -8.740   0.272  -2.174  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.895  -0.524   0.457  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.190   0.486  -2.507  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.454   0.059  -2.221  1.00  0.00           H  
HETATM   62  H30 UNL     1       4.561  -0.692   0.707  1.00  0.00           H  
HETATM   63  H31 UNL     1       7.079  -2.377   1.656  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.630  -1.508   2.097  1.00  0.00           H  
HETATM   65  H33 UNL     1       7.159  -0.614   2.272  1.00  0.00           H  
HETATM   66  H34 UNL     1       7.334  -0.671  -1.816  1.00  0.00           H  
HETATM   67  H35 UNL     1       9.547  -1.183  -1.533  1.00  0.00           H  
HETATM   68  H36 UNL     1       9.041  -1.504   1.532  1.00  0.00           H  
HETATM   69  H37 UNL     1      11.482  -2.678  -1.076  1.00  0.00           H  
HETATM   70  H38 UNL     1      12.819  -2.355   0.027  1.00  0.00           H  
HETATM   71  H39 UNL     1      12.042  -0.962  -0.829  1.00  0.00           H  
HETATM   72  H40 UNL     1      10.047  -1.122   3.362  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   19   19
CONECT    3    4    4   36
CONECT    4    5   37
CONECT    5    6    6   38
CONECT    6    7    8
CONECT    7   39   40   41
CONECT    8    9    9   42
CONECT    9   10   43
CONECT   10   11   11   16
CONECT   11   12   13
CONECT   12   44   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18
CONECT   17   53   54   55
CONECT   18   56   57   58
CONECT   19   20   59
CONECT   20   21   21   60
CONECT   21   22   61
CONECT   22   23   23   62
CONECT   23   24   25
CONECT   24   63   64   65
CONECT   25   26   26   66
CONECT   26   27   67
CONECT   27   28   28   68
CONECT   28   29   30
CONECT   29   69   70   71
CONECT   30   31   31   32
CONECT   32   72
END

HMDB0248519
     RDKit          3D
Apo-8'-carotenoic Acid
 72 72  0  0  0  0  0  0  0  0999 V2000
    0.5438    0.6394   -1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.1223   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -0.2478    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.2100    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -0.1794    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.2460    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.7400   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    0.2998    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.5230    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.8769    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    1.1739    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2754    1.1424    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9241    1.9157   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0261    2.8079   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    1.9859   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    0.6920   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7924   -0.0567   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202   -0.2336   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.1049   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.1305   -1.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -0.1092   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -0.5900   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -0.9195    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674   -1.3687    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -0.9402   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8839   -1.2007   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -1.5355    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8533   -1.8390    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8434   -1.9121   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -2.1158    2.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5152   -2.4231    2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4555   -2.0450    3.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.6148   -2.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    1.7300   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.0909   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.6220    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.7348    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -0.5416    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.3664   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    1.5710   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.0239   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.0424    2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279    0.3105    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    0.8699    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1716    0.4778    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    2.1742    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6987    1.3710   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778    2.7057    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660    3.6478   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    3.2275   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3570    2.5440   -2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    1.7610   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -0.7077   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3136   -0.7078   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.6516   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -1.2311   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671   -0.4783   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402    0.2717   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.5242    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.4856   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.0592   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.6919    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787   -2.3770    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -1.5085    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.6143    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341   -0.6706   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5475   -1.1827   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408   -1.5044    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4823   -2.6784   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8193   -2.3547    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0422   -0.9623   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -1.1216    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 16 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Apo-8'-carotenoate	Generator

Chemical Formula

C₃₀H₄₀O₂

Average Molecular Weight

432.648

Monoisotopic Molecular Weight

432.302830528

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O

InChI Identifier

InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)

InChI Key

MREKHRDVEZGVPJ-UHFFFAOYSA-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
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.17	ALOGPS
logP	7.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.7 m³·mol⁻¹	ChemAxon
Polarizability	54.88 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
DeepCCS	[M+H]+	209.043	30932474
DeepCCS	[M-H]-	206.685	30932474
DeepCCS	[M-2H]-	240.603	30932474
DeepCCS	[M+Na]+	215.841	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	219.4	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	205.6	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apo-8'-carotenoic Acid	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O	5338.1	Standard polar	33892256
Apo-8'-carotenoic Acid	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O	3685.7	Standard non polar	33892256
Apo-8'-carotenoic Acid	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C(O)=O	3630.3	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 - Apo-8'-carotenoic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-2115900000-70f5a32a2a5d24f5bef4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-8'-carotenoic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-8'-carotenoic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-8'-carotenoic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Apo-8'-carotenoic Acid 10V, Positive-QTOF	splash10-0159-2189200000-531fd065fb351db61321	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-carotenoic Acid 20V, Positive-QTOF	splash10-014i-4469000000-586cfdc33aea49c01891	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-carotenoic Acid 40V, Positive-QTOF	splash10-05o1-1960000000-3be473b896ae5de99c56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-carotenoic Acid 10V, Negative-QTOF	splash10-0019-0009500000-e7f5d35562a9ad3a8c79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-carotenoic Acid 20V, Negative-QTOF	splash10-001i-1249600000-7a56b98d530978a76d21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-carotenoic Acid 40V, Negative-QTOF	splash10-0fdt-1594000000-069be7708b5d9c87d683	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Apo-8'-carotenoic Acid (HMDB0248519)

MOL for HMDB0248519 (Apo-8'-carotenoic Acid)

3D MOL for HMDB0248519 (Apo-8'-carotenoic Acid)

3D SDF for HMDB0248519 (Apo-8'-carotenoic Acid)

3D-SDF for HMDB0248519 (Apo-8'-carotenoic Acid)

PDB for HMDB0248519 (Apo-8'-carotenoic Acid)

3D PDB for HMDB0248519 (Apo-8'-carotenoic Acid)

SMILES for HMDB0248519 (Apo-8'-carotenoic Acid)

INCHI for HMDB0248519 (Apo-8'-carotenoic Acid)

Structure for HMDB0248519 (Apo-8'-carotenoic Acid)

3D Structure for HMDB0248519 (Apo-8'-carotenoic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra