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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:48:48 UTC

Update Date

2021-09-24 04:48:48 UTC

HMDB ID

HMDB0303811

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8'-Apo-b-caroten-8'-ol

Description

8'-apo-b-caroten-8'-ol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 8'-apo-b-caroten-8'-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 8'-apo-b-caroten-8'-ol can be found in mandarin orange (clementine, tangerine), which makes 8'-apo-b-caroten-8'-ol a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221552D          

 31 31  0  0  0  0            999 V2000
   -2.4744    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303811
     RDKit          3D
8'-Apo-b-caroten-8'-ol
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.1494   -0.2569   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    0.8559   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193    1.1263   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.3195   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    0.3660   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.5203   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.4170   -3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.5397   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.2913   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.0454   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.6447   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7556    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.0607   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3902    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.4299    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.4848    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.4462    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.2473    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.9809    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -1.3847    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -1.9564    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -2.7960    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -3.1294    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.4334    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5642   -4.8288    2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346    2.1830    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    3.5049   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.2635    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    2.0798    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763    2.3470    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.5413   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    0.0543   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -0.2890   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533   -1.1270   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576   -0.4677   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    1.0884   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -1.7891   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.8906   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -2.3409   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.1785   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.0293   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.7691   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.0044    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.5091    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    2.6773    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.7923   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.0949    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.6018    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    1.0853    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -2.1756    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -1.5267   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.5919   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.1024    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -0.9069    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853   -1.7338    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -2.2554   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -4.0058    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -3.4750    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -3.1355    3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -3.1328    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -5.0946    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    3.7921   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    3.3651   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    4.2767    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    2.9721    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.3106    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    2.7906    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4289    2.1579   -1.1740 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
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 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
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 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  1  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
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 13 46  1  0
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 18 50  1  0
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 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
M  END


  Mrv0541 02241221552D          

 31 31  0  0  0  0            999 V2000
   -2.4744    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303811

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=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/C30H42O/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/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

> <INCHI_KEY>
YKSARTKNUYWHKA-IPIGPKAOSA-N

> <FORMULA>
C30H42O

> <MOLECULAR_WEIGHT>
418.6539

> <EXACT_MASS>
418.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.049393250475674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-octaen-1-ol

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
7.289678409666668

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029393875933504

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.76180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-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-octaen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303811
     RDKit          3D
8'-Apo-b-caroten-8'-ol
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.1494   -0.2569   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    0.8559   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193    1.1263   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.3195   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    0.3660   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.5203   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.4170   -3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.5397   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.2913   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.0454   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.6447   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7556    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.0607   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3902    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.4299    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.4848    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.4462    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.2473    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.9809    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -1.3847    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -1.9564    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -2.7960    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -3.1294    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.4334    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5642   -4.8288    2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346    2.1830    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    3.5049   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.2635    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    2.0798    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763    2.3470    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.5413   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    0.0543   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -0.2890   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533   -1.1270   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576   -0.4677   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    1.0884   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -1.7891   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.8906   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -2.3409   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.1785   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.0293   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.7691   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.0044    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.5091    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    2.6773    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.7923   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.0949    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.6018    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    1.0853    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -2.1756    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -1.5267   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.5919   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.1024    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -0.9069    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853   -1.7338    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -2.2554   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -4.0058    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -3.4750    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -3.1355    3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -3.1328    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -5.0946    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    3.7921   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    3.3651   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    4.2767    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    2.9721    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.3106    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    2.7906    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0965    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    2.8645    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864    3.4334    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3785    2.2680    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7032    0.7453   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    2.1579   -1.1740 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  1  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
 24 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.619   0.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.389   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.849   2.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.389   3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.621   3.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.007   3.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.007   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.393   0.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.775   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.775  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.007  -1.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.007  -3.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.393  -3.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.621  -3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.389  -3.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.003  -3.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.617  -3.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.387  -3.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.617  -1.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.387  -0.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.387   0.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.001   1.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.385   0.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.385  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.617   1.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.003   0.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.389   1.539   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.621   0.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.621  -0.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.007   1.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.393   0.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    2    7   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0303811
HETATM    1  C1  UNL     1      -8.149  -0.257  -1.898  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.772   0.856  -0.901  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.519   1.126  -0.671  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.570   0.319  -1.443  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.271   0.366  -1.398  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.482  -0.520  -2.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.044  -1.417  -3.292  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.194  -0.540  -2.096  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.480   0.291  -1.093  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.211   0.045  -0.916  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.778   0.645  -0.068  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.517   1.756   0.823  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.981   0.061  -0.068  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.143   0.390   0.650  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.177   0.430   1.122  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.481   0.485   1.721  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.332  -0.446   1.182  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.654  -1.247   0.041  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.561  -0.981   1.669  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.479  -1.385   2.023  1.00  0.00           C  
HETATM   21  C21 UNL     1       9.782  -1.956   2.529  1.00  0.00           C  
HETATM   22  C22 UNL     1      10.445  -2.796   1.722  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.893  -3.129   0.390  1.00  0.00           C  
HETATM   24  C24 UNL     1      11.718  -3.433   2.184  1.00  0.00           C  
HETATM   25  O1  UNL     1      11.564  -4.829   2.168  1.00  0.00           O  
HETATM   26  C25 UNL     1      -6.235   2.183   0.281  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.510   3.505  -0.448  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.946   2.264   0.987  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.299   2.080   1.405  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.676   2.347   0.863  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.967   1.541  -0.337  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.684   0.054  -2.888  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.209  -0.289  -2.076  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.653  -1.127  -1.501  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.958  -0.468  -2.113  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.829   1.088  -0.758  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.035  -1.789  -3.109  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.967  -0.891  -4.272  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.391  -2.341  -3.409  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.591  -1.178  -2.784  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.897   1.029  -0.496  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.134  -0.769  -1.629  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.460   2.004   1.395  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.232   1.509   1.650  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.177   2.677   0.349  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.013  -0.792  -0.787  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.338  -1.095   0.736  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.728   1.602   1.845  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.860   1.085   2.461  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.308  -2.176   0.428  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.540  -1.527  -0.644  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.018  -0.592  -0.556  1.00  0.00           H  
HETATM   53  H22 UNL     1       8.029  -1.102   0.303  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.248  -0.907   3.321  1.00  0.00           H  
HETATM   55  H24 UNL     1      10.185  -1.734   3.441  1.00  0.00           H  
HETATM   56  H25 UNL     1       9.946  -2.255  -0.318  1.00  0.00           H  
HETATM   57  H26 UNL     1      10.500  -4.006   0.001  1.00  0.00           H  
HETATM   58  H27 UNL     1       8.826  -3.475   0.427  1.00  0.00           H  
HETATM   59  H28 UNL     1      11.858  -3.136   3.247  1.00  0.00           H  
HETATM   60  H29 UNL     1      12.542  -3.133   1.570  1.00  0.00           H  
HETATM   61  H30 UNL     1      10.697  -5.095   2.610  1.00  0.00           H  
HETATM   62  H31 UNL     1      -5.704   3.792  -1.116  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.403   3.365  -1.046  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.652   4.277   0.352  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.201   2.972   0.544  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.517   1.311   1.318  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.158   2.791   2.011  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.228   1.097   1.855  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.080   2.865   2.134  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.686   3.433   0.508  1.00  0.00           H  
HETATM   71  H40 UNL     1      -9.378   2.268   1.669  1.00  0.00           H  
HETATM   72  H41 UNL     1      -9.703   0.745  -0.134  1.00  0.00           H  
HETATM   73  H42 UNL     1      -9.429   2.158  -1.174  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   59   60
CONECT   25   61
CONECT   26   27   28   29
CONECT   27   62   63   64
CONECT   28   65   66   67
CONECT   29   30   68   69
CONECT   30   31   70   71
CONECT   31   72   73
END

HMDB0303811
     RDKit          3D
8'-Apo-b-caroten-8'-ol
 73 73  0  0  0  0  0  0  0  0999 V2000
   -8.1494   -0.2569   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7721    0.8559   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5193    1.1263   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.3195   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    0.3660   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.5203   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -1.4170   -3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.5397   -2.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.2913   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.0454   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.6447   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    1.7556    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.0607   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.3902    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    0.4299    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.4848    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.4462    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -1.2473    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.9809    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -1.3847    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7821   -1.9564    2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -2.7960    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -3.1294    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175   -3.4334    2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5642   -4.8288    2.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2346    2.1830    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5097    3.5049   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    2.2635    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    2.0798    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6763    2.3470    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    1.5413   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6839    0.0543   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2093   -0.2890   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6533   -1.1270   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576   -0.4677   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    1.0884   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349   -1.7891   -3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668   -0.8906   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -2.3409   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -1.1785   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    1.0293   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.7691   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.0044    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.5091    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    2.6773    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.7923   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.0949    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    1.6018    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    1.0853    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -2.1756    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399   -1.5267   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.5919   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   -1.1024    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -0.9069    3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1853   -1.7338    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -2.2554   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -4.0058    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -3.4750    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580   -3.1355    3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -3.1328    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975   -5.0946    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039    3.7921   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034    3.3651   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6519    4.2767    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006    2.9721    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    1.3106    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585    2.7906    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2280    1.0965    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    2.8645    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864    3.4334    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3785    2.2680    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7032    0.7453   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4289    2.1579   -1.1740 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  1  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
 24 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O

Average Molecular Weight

418.6539

Monoisotopic Molecular Weight

418.323565966

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-octaen-1-ol

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-octaen-1-ol

CAS Registry Number

Not Available

SMILES

C\C(CO)=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/C30H42O/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/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+

InChI Key

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

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	7.79	ALOGPS
logP	7.29	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.76 m³·mol⁻¹	ChemAxon
Polarizability	54.05 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
AllCCS	[M+H]+	214.331	32859911
AllCCS	[M+H-H2O]+	212.002	32859911
AllCCS	[M+Na]+	217.104	32859911
AllCCS	[M+NH4]+	216.485	32859911
AllCCS	[M-H]-	205.423	32859911
AllCCS	[M+Na-2H]-	207.312	32859911
AllCCS	[M+HCOO]-	209.558	32859911
DeepCCS	[M+H]+	231.705	30932474
DeepCCS	[M-H]-	229.309	30932474
DeepCCS	[M-2H]-	262.193	30932474
DeepCCS	[M+Na]+	237.617	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 10V, Positive-QTOF	splash10-0uy0-0443900000-fcefa45a13a5f49aa9ae	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 20V, Positive-QTOF	splash10-001i-2894100000-46405abca94b4323037c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 40V, Positive-QTOF	splash10-015i-6895000000-e12c175d63123b3a4fe2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 10V, Negative-QTOF	splash10-014i-0002900000-962185621c5b3565c5bb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 20V, Negative-QTOF	splash10-014i-1008900000-8fad762b51a0df302d4d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 40V, Negative-QTOF	splash10-0fki-3529100000-2064e2ce23ba292b68b5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 10V, Positive-QTOF	splash10-014r-0489400000-1b6663f6608797b5b8f3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 20V, Positive-QTOF	splash10-053r-2695000000-2e0426d8cab9e06df9c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 40V, Positive-QTOF	splash10-0040-1951000000-bc94f0943388b21d7e9e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 10V, Negative-QTOF	splash10-0002-0009100000-52072e980cbab1bd380c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 20V, Negative-QTOF	splash10-000i-0219100000-5972faa1c9ab16bfc6b3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8'-Apo-b-caroten-8'-ol 40V, Negative-QTOF	splash10-01bd-1129000000-384405fa11de9eea51cd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB021728

KNApSAcK ID

Not Available

Chemspider ID

59696705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 8'-Apo-b-caroten-8'-ol (HMDB0303811)

MOL for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

3D MOL for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

3D SDF for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

3D-SDF for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

PDB for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

3D PDB for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

SMILES for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

INCHI for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

Structure for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

3D Structure for HMDB0303811 (8'-Apo-b-caroten-8'-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra