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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:46 UTC

Update Date

2022-03-07 02:52:57 UTC

HMDB ID

HMDB0031381

Secondary Accession Numbers

HMDB31381

Metabolite Identification

Common Name

Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate

Description

Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate, also known as methyl 6'-apo-9'z-lycopen-6'-Oate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate.

Structure

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


  Mrv0541 02241210022D          

 35 34  0  0  0  0            999 V2000
   -9.2939   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1493   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    1.2390    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
  2 28  1  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  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  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 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0031381
     RDKit          3D
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate
 79 78  0  0  0  0  0  0  0  0999 V2000
   14.9418   -0.0708    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9520   -0.3299    2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2180   -0.7599    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -0.9369    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   -1.0465    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4618   -0.6205   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0585   -0.1284    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.8732    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.1668    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.0608   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.3071   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.3328   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3325   -1.3227   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8109    0.0401    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
  3  5  1  0
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  6  7  1  0
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 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END


  Mrv0541 02241210022D          

 35 34  0  0  0  0            999 V2000
   -9.2939   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0044   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  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 33  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031381

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+

> <INCHI_KEY>
SLFLEAITCHGGJK-VCZKBJCCSA-N

> <FORMULA>
C33H44O2

> <MOLECULAR_WEIGHT>
472.7013

> <EXACT_MASS>
472.334130652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
61.107845964341934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

> <ALOGPS_LOGP>
8.12

> <JCHEM_LOGP>
8.920271370000002

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.799704490919829

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
165.81400000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031381
     RDKit          3D
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate
 79 78  0  0  0  0  0  0  0  0999 V2000
   14.9418   -0.0708    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9520   -0.3299    2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2180   -0.7599    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -0.9369    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   -1.0465    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8885   -0.8521    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -1.0877   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346   -1.6212   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970   -0.8325   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392   -1.0441   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -0.7082   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.8498   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -1.4126   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.4509    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.6205   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.2185    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.3792    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.1284    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.8732    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.1668    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.0608   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.3071   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.3328   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.1654   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    0.3583   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820    0.8045   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    1.2369   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6161    1.7940    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    1.9950    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0121    2.3339    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9313    2.1961   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112    0.9046   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8322   -0.0511   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9159   -0.0332    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3325   -1.3227   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271    0.8267    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6269   -0.9777    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5179   -0.1663    4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543   -1.4225   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -0.4529    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2677   -0.8878   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -2.4776   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -2.0176   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -0.4066    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   -1.4331   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -0.2781    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.3726   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.8075   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -2.4373   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.0022    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.0753   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.2514    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.1396   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    1.4566    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.3574    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.0401    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.4300    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.2100   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.5993    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.1095   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    0.6756   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.0778   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    0.0293   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    0.7864   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0852    1.1228   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    2.7573    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    1.0309    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573    2.4166    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    3.4401    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    1.9112    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4672    2.7014   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8413    2.8569   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4338    0.6869   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3962    0.9185    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9710   -0.2392    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -0.8953    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1514   -2.1994   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4263   -1.1734   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722   -1.4778   -2.2118 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  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     -17.349  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.014  -0.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.680  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.345  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.011  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.676  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.342  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.007  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.672  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.338  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.004  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.669  -0.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.669  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.004  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.338  -0.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.673  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.007  -0.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.342  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.676  -0.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.011  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.345  -0.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.680  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.014  -0.001   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.349  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.014   1.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.676   1.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.338   1.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.673  -2.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.011  -2.313   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.014   1.541   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.677   2.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
CONECT   31   14                                                            
CONECT   32   19                                                            
CONECT   33   23                                                            
CONECT   34   26   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0031381
HETATM    1  C1  UNL     1      14.942  -0.071   3.238  1.00  0.00           C  
HETATM    2  O1  UNL     1      13.952  -0.330   2.249  1.00  0.00           O  
HETATM    3  C2  UNL     1      14.218  -0.760   0.986  1.00  0.00           C  
HETATM    4  O2  UNL     1      15.385  -0.937   0.597  1.00  0.00           O  
HETATM    5  C3  UNL     1      13.121  -1.047   0.008  1.00  0.00           C  
HETATM    6  C4  UNL     1      11.888  -0.852   0.311  1.00  0.00           C  
HETATM    7  C5  UNL     1      10.706  -1.088  -0.510  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.835  -1.621  -1.863  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.497  -0.832  -0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.239  -1.044  -0.768  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.155  -0.708  -0.106  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.810  -0.850  -0.583  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.520  -1.413  -1.916  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.818  -0.451   0.193  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.462  -0.621  -0.280  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.461  -0.219   0.469  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.125  -0.379   0.071  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.058  -0.128   0.257  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.474   0.873   1.742  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.420   0.167   0.495  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.258   0.061  -0.595  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.636   0.307  -0.522  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.694   0.333  -1.161  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.750  -0.165  -2.669  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.885   0.358  -1.893  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.982   0.805  -1.412  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.257   1.237  -1.088  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.616   1.794   0.057  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.625   1.995   1.130  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.012   2.334   0.221  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.931   2.196  -0.891  1.00  0.00           C  
HETATM   32  C30 UNL     1     -11.411   0.905  -1.355  1.00  0.00           C  
HETATM   33  C31 UNL     1     -11.832  -0.051  -0.566  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.916  -0.033   0.896  1.00  0.00           C  
HETATM   35  C33 UNL     1     -12.332  -1.323  -1.248  1.00  0.00           C  
HETATM   36  H1  UNL     1      15.527   0.827   3.071  1.00  0.00           H  
HETATM   37  H2  UNL     1      15.627  -0.978   3.167  1.00  0.00           H  
HETATM   38  H3  UNL     1      14.518  -0.166   4.261  1.00  0.00           H  
HETATM   39  H4  UNL     1      13.354  -1.423  -0.972  1.00  0.00           H  
HETATM   40  H5  UNL     1      11.702  -0.453   1.332  1.00  0.00           H  
HETATM   41  H6  UNL     1      11.268  -0.888  -2.584  1.00  0.00           H  
HETATM   42  H7  UNL     1      11.562  -2.478  -1.844  1.00  0.00           H  
HETATM   43  H8  UNL     1       9.929  -2.018  -2.304  1.00  0.00           H  
HETATM   44  H9  UNL     1       9.482  -0.407   0.975  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.179  -1.433  -1.746  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.263  -0.278   0.931  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.392  -1.373  -2.553  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.686  -0.808  -2.424  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.113  -2.437  -1.867  1.00  0.00           H  
HETATM   50  H15 UNL     1       4.986  -0.002   1.169  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.213  -1.075  -1.213  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.698   0.251   1.452  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.073  -1.140  -0.898  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.137   1.457   1.145  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.458   1.357   1.881  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.811   0.040   2.271  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.868   0.430   1.401  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.793  -0.210  -1.539  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.986   0.599   0.593  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.564  -1.109  -2.306  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.117   0.676  -2.666  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.577  -0.078  -3.349  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.090   0.029  -2.885  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.465   0.786  -0.155  1.00  0.00           H  
HETATM   65  H30 UNL     1      -9.085   1.123  -1.836  1.00  0.00           H  
HETATM   66  H31 UNL     1      -8.060   2.757   1.846  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.420   1.031   1.683  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.657   2.417   0.814  1.00  0.00           H  
HETATM   69  H34 UNL     1      -9.838   3.440   0.466  1.00  0.00           H  
HETATM   70  H35 UNL     1     -10.362   1.911   1.178  1.00  0.00           H  
HETATM   71  H36 UNL     1     -10.467   2.701  -1.820  1.00  0.00           H  
HETATM   72  H37 UNL     1     -11.841   2.857  -0.647  1.00  0.00           H  
HETATM   73  H38 UNL     1     -11.434   0.687  -2.457  1.00  0.00           H  
HETATM   74  H39 UNL     1     -12.396   0.919   1.233  1.00  0.00           H  
HETATM   75  H40 UNL     1     -10.971  -0.239   1.419  1.00  0.00           H  
HETATM   76  H41 UNL     1     -12.613  -0.895   1.206  1.00  0.00           H  
HETATM   77  H42 UNL     1     -12.151  -2.199  -0.559  1.00  0.00           H  
HETATM   78  H43 UNL     1     -13.426  -1.173  -1.364  1.00  0.00           H  
HETATM   79  H44 UNL     1     -11.872  -1.478  -2.212  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   39
CONECT    6    7   40
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   12   46
CONECT   12   13   14   14
CONECT   13   47   48   49
CONECT   14   15   50
CONECT   15   16   16   51
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   20
CONECT   19   54   55   56
CONECT   20   21   21   57
CONECT   21   22   58
CONECT   22   23   23   59
CONECT   23   24   25
CONECT   24   60   61   62
CONECT   25   26   26   63
CONECT   26   27   64
CONECT   27   28   28   65
CONECT   28   29   30
CONECT   29   66   67   68
CONECT   30   31   69   70
CONECT   31   32   71   72
CONECT   32   33   33   73
CONECT   33   34   35
CONECT   34   74   75   76
CONECT   35   77   78   79
END

HMDB0031381
     RDKit          3D
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate
 79 78  0  0  0  0  0  0  0  0999 V2000
   14.9418   -0.0708    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9520   -0.3299    2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2180   -0.7599    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3853   -0.9369    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210   -1.0465    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8885   -0.8521    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -1.0877   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346   -1.6212   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970   -0.8325   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392   -1.0441   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -0.7082   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.8498   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -1.4126   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -0.4509    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.6205   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.2185    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.3792    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -0.1284    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.8732    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    0.1668    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.0608   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.3071   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    0.3328   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -0.1654   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    0.3583   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9820    0.8045   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    1.2369   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6161    1.7940    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253    1.9950    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0121    2.3339    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9313    2.1961   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4112    0.9046   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8322   -0.0511   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9159   -0.0332    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3325   -1.3227   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271    0.8267    3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6269   -0.9777    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5179   -0.1663    4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543   -1.4225   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -0.4529    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2677   -0.8878   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -2.4776   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -2.0176   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823   -0.4066    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   -1.4331   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -0.2781    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3916   -1.3726   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -0.8075   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -2.4373   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.0022    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.0753   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.2514    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.1396   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    1.4566    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    1.3574    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.0401    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    0.4300    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -0.2100   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    0.5993    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.1095   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    0.6756   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.0778   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    0.0293   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    0.7864   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0852    1.1228   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0595    2.7573    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    1.0309    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573    2.4166    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    3.4401    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3619    1.9112    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4672    2.7014   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8413    2.8569   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4338    0.6869   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3962    0.9185    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9710   -0.2392    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6129   -0.8953    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1514   -2.1994   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4263   -1.1734   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722   -1.4778   -2.2118 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (7Z,9Z,9'z)-6'-apo-y-caroten-6'-Oic acid	Generator
Methyl 6'-apo-9'z-lycopen-6'-Oate	HMDB
Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoic acid	HMDB
Methyl 6'-apo-9'z-lycopen-6'-Oic acid	HMDB

Chemical Formula

C₃₃H₄₄O₂

Average Molecular Weight

472.7013

Monoisotopic Molecular Weight

472.334130652

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

CAS Registry Number

174206-07-6

SMILES

COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+

InChI Key

SLFLEAITCHGGJK-VCZKBJCCSA-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
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0031381)

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
Water Solubility	0.00053 g/L	ALOGPS
logP	8.12	ALOGPS
logP	8.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.81 m³·mol⁻¹	ChemAxon
Polarizability	61.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.075	31661259
DarkChem	[M-H]-	227.246	31661259
DeepCCS	[M+H]+	232.491	30932474
DeepCCS	[M-H]-	230.096	30932474
DeepCCS	[M-2H]-	263.194	30932474
DeepCCS	[M+Na]+	238.404	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	228.5	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.1 minutes	32390414
Predicted by Siyang on May 30, 2022	41.1136 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5373.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1182.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	460.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	799.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1527.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	979.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3616.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1276.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1906.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1370.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	850.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	513.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1078.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate	COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	5184.1	Standard polar	33892256
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate	COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	3840.1	Standard non polar	33892256
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate	COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C	3708.6	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 - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3101900000-4f4598327f4525ece35f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 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 - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 10V, Positive-QTOF	splash10-006y-0213900000-40378f2a40df95c6514a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 20V, Positive-QTOF	splash10-000t-0749200000-1a562a489d05915d1003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 40V, Positive-QTOF	splash10-0f6t-3229200000-f9007fc06a1983a5d42e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 10V, Negative-QTOF	splash10-00di-0000900000-b95948f09b053455c2dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 20V, Negative-QTOF	splash10-00dr-1000900000-c85355b900795fffd818	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 40V, Negative-QTOF	splash10-0a6u-6111900000-c67a8e0ce7f6d1274e24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 10V, Negative-QTOF	splash10-00di-0124900000-ee0e535c60eee8264643	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 20V, Negative-QTOF	splash10-05g0-4139800000-41198e0a2d0691fadd0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 40V, Negative-QTOF	splash10-0c0r-1009100000-e1aca8eae66ebeb21404	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 10V, Positive-QTOF	splash10-0fe3-1107900000-c5221ad4cf9c5fdfd150	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 20V, Positive-QTOF	splash10-03dr-1109200000-ccaf03546ac7da834a45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 40V, Positive-QTOF	splash10-01po-9755200000-2de1d222e04da0212a76	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003448

KNApSAcK ID

C00023106

Chemspider ID

30776899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15285539

PDB ID

Not Available

ChEBI ID

176157

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate (HMDB0031381)

MOL for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

3D MOL for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

3D SDF for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

3D-SDF for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

PDB for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

3D PDB for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

SMILES for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

INCHI for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

Structure for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

3D Structure for HMDB0031381 (Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra