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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:55:21 UTC

Update Date

2021-09-26 22:58:51 UTC

HMDB ID

HMDB0248520

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apocarotenal

Description

Apocarotenal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Apocarotenal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apocarotenal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apocarotenal 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


  Mrv1533004241523072D          

 31 31  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
   -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
 16 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END

HMDB0248520
     RDKit          3D
Apocarotenal
 71 71  0  0  0  0  0  0  0  0999 V2000
   10.0145    3.2977   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.8642   -2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    5.2080   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    5.6761   -3.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    3.1370   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.8028   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    1.0629   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.2600   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.8133   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.0574   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6999   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.6393    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.2304    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.7817    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -3.2043    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -2.4010    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -2.2074    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -1.1843    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.1161    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -2.1617    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.3419   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.0473   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.0111    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.3901   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    0.8357   -2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4799    0.1870   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -0.7360    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659   -1.0530    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.0049    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635    1.3998    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    0.0227    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415    2.8652   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169    2.4298   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    4.0651   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    5.9122   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    3.5496   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.3709   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.4539   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -0.5529   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -1.9069   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131   -0.3571   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -2.0851   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.2004   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.4902    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.2002   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -3.4694    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.6410    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -3.7781    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -3.2954    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -2.9045    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.4880    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.9642    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -2.2233    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1402    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0506   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    0.6827   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164    0.9751   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    0.0681   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    1.7812   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -0.3706   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1270   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0844   -1.7106    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   -0.3293    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -2.0248    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -1.0550    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    1.8363    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147    1.2104    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275    2.0812    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    0.7718    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.4190    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.9235    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1533004241523072D          

 31 31  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
   -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
 16 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248520

> <DATABASE_NAME>
hmdb

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

> <INCHI_KEY>
DFMMVLFMMAQXHZ-UHFFFAOYSA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.649

> <EXACT_MASS>
416.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.436086766780036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-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>
146.77890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-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-octaenal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248520
     RDKit          3D
Apocarotenal
 71 71  0  0  0  0  0  0  0  0999 V2000
   10.0145    3.2977   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.8642   -2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    5.2080   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    5.6761   -3.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    3.1370   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.8028   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    1.0629   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.2600   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.8133   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.0574   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6999   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.6393    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.2304    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.7817    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -3.2043    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -2.4010    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -2.2074    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -1.1843    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.1161    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -2.1617    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.3419   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.0473   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.0111    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.3901   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    0.8357   -2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4799    0.1870   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -0.7360    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659   -1.0530    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.0049    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635    1.3998    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    0.0227    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415    2.8652   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169    2.4298   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    4.0651   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    5.9122   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    3.5496   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.3709   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.4539   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -0.5529   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -1.9069   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131   -0.3571   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -2.0851   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.2004   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.4902    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.2002   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -3.4694    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.6410    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -3.7781    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -3.2954    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -2.9045    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.4880    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.9642    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -2.2233    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1402    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0506   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    0.6827   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164    0.9751   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    0.0681   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    1.7812   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -0.3706   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1270   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0844   -1.7106    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   -0.3293    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -2.0248    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -1.0550    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    1.8363    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147    1.2104    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275    2.0812    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    0.7718    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.4190    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.9235    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         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  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   31  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   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
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                                                       
CONECT   29   28                                                            
CONECT   30   16                                                            
CONECT   31   12                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0248520
HETATM    1  C1  UNL     1      10.014   3.298  -2.745  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.647   3.864  -2.758  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.408   5.208  -3.228  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.194   5.676  -3.206  1.00  0.00           O  
HETATM    5  C4  UNL     1       7.640   3.137  -2.311  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.886   1.803  -1.822  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.861   1.063  -1.350  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.102  -0.260  -0.870  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.510  -0.813  -1.028  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.205  -1.057  -0.370  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.829  -0.700  -0.247  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.988  -1.639   0.378  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.619  -1.230   0.454  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.626  -1.782   0.944  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.703  -3.204   1.451  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.521  -2.401   1.494  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.789  -2.207   1.410  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.466  -1.184   0.635  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.774  -1.116   0.662  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.420  -2.162   1.539  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.500  -0.342  -0.294  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.695   0.047  -0.517  1.00  0.00           C  
HETATM   23  C22 UNL     1      -6.005   0.011   0.022  1.00  0.00           C  
HETATM   24  C23 UNL     1      -7.097   0.390  -0.753  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.840   0.836  -2.124  1.00  0.00           C  
HETATM   26  C25 UNL     1      -8.480   0.187  -0.299  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.708  -0.736   0.847  1.00  0.00           C  
HETATM   28  C27 UNL     1      -7.466  -1.053   1.675  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.428   0.005   1.462  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.164   1.400   1.689  1.00  0.00           C  
HETATM   31  C30 UNL     1      -5.395   0.023   2.499  1.00  0.00           C  
HETATM   32  H1  UNL     1      10.242   2.865  -1.723  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.117   2.430  -3.421  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.748   4.065  -2.980  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.104   5.912  -3.614  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.650   3.550  -2.314  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.890   1.371  -1.822  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.863   1.454  -1.323  1.00  0.00           H  
HETATM   39  H8  UNL     1       8.822  -0.553  -2.083  1.00  0.00           H  
HETATM   40  H9  UNL     1       8.530  -1.907  -0.851  1.00  0.00           H  
HETATM   41  H10 UNL     1       9.213  -0.357  -0.321  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.505  -2.085  -0.018  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.419   0.200  -0.581  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.460  -2.490   0.687  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.385  -0.200  -0.048  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.965  -3.469   0.456  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.314  -2.641   2.081  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.976  -3.778   1.954  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.624  -3.295   2.235  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.381  -2.905   2.037  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.909  -0.488   0.052  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.164  -1.964   2.559  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.520  -2.223   1.378  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.968  -3.140   1.214  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.761   0.051  -1.115  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.677   0.683  -1.550  1.00  0.00           H  
HETATM   57  H26 UNL     1      -7.716   0.975  -2.767  1.00  0.00           H  
HETATM   58  H27 UNL     1      -6.205   0.068  -2.638  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.219   1.781  -2.121  1.00  0.00           H  
HETATM   60  H29 UNL     1      -8.974  -0.371  -1.206  1.00  0.00           H  
HETATM   61  H30 UNL     1      -9.065   1.127  -0.214  1.00  0.00           H  
HETATM   62  H31 UNL     1      -9.084  -1.711   0.494  1.00  0.00           H  
HETATM   63  H32 UNL     1      -9.477  -0.329   1.566  1.00  0.00           H  
HETATM   64  H33 UNL     1      -7.030  -2.025   1.390  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.804  -1.055   2.740  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.760   1.836   2.637  1.00  0.00           H  
HETATM   67  H36 UNL     1      -8.215   1.210   1.866  1.00  0.00           H  
HETATM   68  H37 UNL     1      -6.928   2.081   0.876  1.00  0.00           H  
HETATM   69  H38 UNL     1      -5.717   0.772   3.334  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.408   0.419   2.243  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.373  -0.924   3.121  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    5    5
CONECT    3    4    4   35
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9   10   10
CONECT    9   39   40   41
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   16
CONECT   15   46   47   48
CONECT   16   17   17   49
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   21
CONECT   20   52   53   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   29
CONECT   24   25   26
CONECT   25   57   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   30   31
CONECT   30   66   67   68
CONECT   31   69   70   71
END

HMDB0248520
     RDKit          3D
Apocarotenal
 71 71  0  0  0  0  0  0  0  0999 V2000
   10.0145    3.2977   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    3.8642   -2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    5.2080   -3.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    5.6761   -3.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    3.1370   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.8028   -1.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    1.0629   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -0.2600   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.8133   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.0574   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.6999   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.6393    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.2304    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -1.7817    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034   -3.2043    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -2.4010    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -2.2074    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -1.1843    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.1161    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -2.1617    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.3419   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.0473   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0050    0.0111    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.3901   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8402    0.8357   -2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4799    0.1870   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -0.7360    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4659   -1.0530    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    0.0049    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1635    1.3998    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    0.0227    2.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415    2.8652   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169    2.4298   -3.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    4.0651   -2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    5.9122   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    3.5496   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    1.3709   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    1.4539   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8221   -0.5529   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -1.9069   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131   -0.3571   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -2.0851   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.2004   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -2.4902    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.2002   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649   -3.4694    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -2.6410    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -3.7781    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -3.2954    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -2.9045    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -0.4880    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -1.9642    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -2.2233    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1402    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0506   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770    0.6827   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7164    0.9751   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    0.0681   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    1.7812   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9740   -0.3706   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    1.1270   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0844   -1.7106    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   -0.3293    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -2.0248    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -1.0550    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    1.8363    2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2147    1.2104    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9275    2.0812    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7173    0.7718    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076    0.4190    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.9235    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O

Average Molecular Weight

416.649

Monoisotopic Molecular Weight

416.307915908

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-octaenal

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-octaenal

CAS Registry Number

Not Available

SMILES

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

InChI Key

DFMMVLFMMAQXHZ-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
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

an apocarotenoid (CPD-7206 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	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	53.44 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]+	204.572	30932474
DeepCCS	[M-H]-	202.214	30932474
DeepCCS	[M-2H]-	236.111	30932474
DeepCCS	[M+Na]+	211.339	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
Apocarotenal	CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	4367.9	Standard polar	33892256
Apocarotenal	CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	3591.9	Standard non polar	33892256
Apocarotenal	CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	3489.2	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 - Apocarotenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3225900000-d2baa1dc7793d3a3b499	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apocarotenal 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 - Apocarotenal 10V, Positive-QTOF	splash10-00n1-0369300000-8b76871549bfe44fd42e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apocarotenal 20V, Positive-QTOF	splash10-05ar-3958000000-da1a511a342b042a443b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apocarotenal 40V, Positive-QTOF	splash10-000t-2921000000-f21d52bd7ab8b11b9d74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apocarotenal 10V, Negative-QTOF	splash10-000i-0009200000-4e073e074aadc6451381	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apocarotenal 20V, Negative-QTOF	splash10-0019-0309100000-e09e16d62f218f631b81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apocarotenal 40V, Negative-QTOF	splash10-01bc-1129000000-795a7d721a467a18a49e	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

55203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apocarotenal

METLIN ID

Not Available

PubChem Compound

61263

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 Apocarotenal (HMDB0248520)

MOL for HMDB0248520 (Apocarotenal)

3D MOL for HMDB0248520 (Apocarotenal)

3D SDF for HMDB0248520 (Apocarotenal)

3D-SDF for HMDB0248520 (Apocarotenal)

PDB for HMDB0248520 (Apocarotenal)

3D PDB for HMDB0248520 (Apocarotenal)

SMILES for HMDB0248520 (Apocarotenal)

INCHI for HMDB0248520 (Apocarotenal)

Structure for HMDB0248520 (Apocarotenal)

3D Structure for HMDB0248520 (Apocarotenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra