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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:58 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031978

Secondary Accession Numbers

HMDB31978

Metabolite Identification

Common Name

Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate

Description

Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate.

Structure

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

  Mrv0541 05061306162D          

 28 27  0  0  0  0            999 V2000
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21  1  1  0  0  0  0
 21 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 25  2  0  0  0  0
 28  5  1  0  0  0  0
 28 25  1  0  0  0  0
M  END

HMDB0031978
     RDKit          3D
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.1020   -6.0690    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -5.4581    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -4.3986    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -4.0335    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -3.6728    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -2.6050   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -1.7531   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -1.9978   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.6813   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.4381   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.5781   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.5894   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.6098   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.6289   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.6151   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5359   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    2.1640   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    2.9526   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    4.3194   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    2.2876   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.7441    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    0.9651    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.5166    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    2.9821    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.6963    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    1.0401    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    0.0776    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    1.0148    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -6.3394    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -5.3229    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -6.9274    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -3.9527    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.3880   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.0364   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023   -1.2946   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -1.8079   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.0323   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.1977   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.3693   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.6026   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7623    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.5623   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.4714   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6602   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.4716   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.1569   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.3804   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    4.8379   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    4.8313   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.4803   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.5631    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.1214    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    3.4868    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263    3.2984   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    3.3582    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185   -0.4280    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324    2.1454    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -0.7255    2.3175 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
M  END

  Mrv0541 05061306162D          

 28 27  0  0  0  0            999 V2000
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
    2.4750  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21  1  1  0  0  0  0
 21 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 25  2  0  0  0  0
 28  5  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031978

> <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=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16-

> <INCHI_KEY>
AXJDLEYLECTZDP-PASTWLGUSA-N

> <FORMULA>
C25H30O3

> <MOLECULAR_WEIGHT>
378.5039

> <EXACT_MASS>
378.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72014454779054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.370867279000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302031816568386

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
128.1275

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031978
     RDKit          3D
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.1020   -6.0690    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -5.4581    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -4.3986    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -4.0335    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -3.6728    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -2.6050   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -1.7531   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -1.9978   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.6813   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.4381   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.5781   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.5894   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.6098   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.6289   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.6151   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5359   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    2.1640   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    2.9526   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    4.3194   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    2.2876   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.7441    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    0.9651    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.5166    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    2.9821    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.6963    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    1.0401    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    0.0776    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    1.0148    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -6.3394    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -5.3229    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -6.9274    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -3.9527    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.3880   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.0364   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023   -1.2946   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -1.8079   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.0323   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.1977   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.3693   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.6026   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7623    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.5623   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.4714   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6602   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.4716   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.1569   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.3804   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    4.8379   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    4.8313   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.4803   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.5631    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.1214    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    3.4868    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263    3.2984   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    3.3582    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185   -0.4280    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324    2.1454    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -0.7255    2.3175 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850 -17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.850 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.160 -18.672   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   28                                                            
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8   13   15                                                       
CONECT    9   14   16                                                       
CONECT   10   17   20                                                       
CONECT   11    6   21                                                       
CONECT   12    7   22                                                       
CONECT   13    8   21                                                       
CONECT   14    9   22                                                       
CONECT   15    8   23                                                       
CONECT   16    9   24                                                       
CONECT   17   10   23                                                       
CONECT   18   19   24                                                       
CONECT   19   18   25                                                       
CONECT   20   10   26                                                       
CONECT   21    1   11   13                                                  
CONECT   22    2   12   14                                                  
CONECT   23    3   15   17                                                  
CONECT   24    4   16   18                                                  
CONECT   25   19   27   28                                                  
CONECT   26   20                                                            
CONECT   27   25                                                            
CONECT   28    5   25                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0031978
HETATM    1  C1  UNL     1      -5.102  -6.069   2.665  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.128  -5.458   1.828  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.809  -4.399   1.020  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.579  -4.034   1.084  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.713  -3.673   0.137  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.214  -2.605  -0.500  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.914  -1.753  -1.412  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.323  -1.998  -1.806  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.248  -0.681  -1.931  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.888  -0.438  -1.581  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.111   0.578  -1.887  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.703   0.589  -1.405  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.243  -0.610  -0.684  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.941   1.629  -1.641  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.596   1.615  -1.196  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.366   2.536  -1.226  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.631   2.164  -0.672  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.729   2.953  -0.565  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.548   4.319  -1.048  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.902   2.288  -0.115  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.864   1.744   0.254  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.981   0.965   0.710  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.170   1.517   1.016  1.00  0.00           C  
HETATM   24  C22 UNL     1       7.222   2.982   0.861  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.276   0.696   1.405  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.486   1.040   1.759  1.00  0.00           C  
HETATM   27  C25 UNL     1      10.484   0.078   2.124  1.00  0.00           C  
HETATM   28  O3  UNL     1      11.621   1.015   2.403  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.489  -6.339   3.648  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.288  -5.323   2.777  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.682  -6.927   2.126  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.698  -3.953   0.002  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.177  -2.388  -0.255  1.00  0.00           H  
HETATM   34  H6  UNL     1      -8.499  -3.036  -2.159  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.602  -1.295  -2.623  1.00  0.00           H  
HETATM   36  H8  UNL     1      -8.980  -1.808  -0.923  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.775  -0.032  -2.634  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.364  -1.198  -0.971  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.522   1.369  -2.487  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.233  -0.603  -0.277  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.955  -0.762   0.212  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.385  -1.562  -1.276  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.346   2.471  -2.189  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.257   0.660  -0.737  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.114   3.472  -1.659  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.799   1.157  -0.272  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.119   4.380  -2.062  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.801   4.838  -0.389  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.533   4.831  -1.042  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.655   3.480  -0.100  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.055   0.563   0.240  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.933  -0.121   0.809  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.519   3.487   1.596  1.00  0.00           H  
HETATM   54  H26 UNL     1       7.026   3.298  -0.176  1.00  0.00           H  
HETATM   55  H27 UNL     1       8.236   3.358   1.145  1.00  0.00           H  
HETATM   56  H28 UNL     1       8.118  -0.428   1.406  1.00  0.00           H  
HETATM   57  H29 UNL     1       9.632   2.145   1.753  1.00  0.00           H  
HETATM   58  H30 UNL     1      10.942  -0.726   2.317  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8    9    9
CONECT    8   34   35   36
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   12   13   14   14
CONECT   13   40   41   42
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47   48   49
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   24   53   54   55
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   28   58
END

HMDB0031978
     RDKit          3D
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate
 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.1020   -6.0690    2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285   -5.4581    1.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -4.3986    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -4.0335    1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7133   -3.6728    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -2.6050   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -1.7531   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3233   -1.9978   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.6813   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.4381   -1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    0.5781   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.5894   -1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -0.6098   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.6289   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.6151   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5359   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    2.1640   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    2.9526   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481    4.3194   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    2.2876   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.7441    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    0.9651    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.5166    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    2.9821    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2761    0.6963    1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    1.0401    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844    0.0776    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6212    1.0148    2.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -6.3394    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -5.3229    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -6.9274    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -3.9527    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -2.3880   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4994   -3.0364   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6023   -1.2946   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -1.8079   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7753   -0.0323   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.1977   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    1.3693   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.6026   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7623    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847   -1.5623   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    2.4714   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    0.6602   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    3.4716   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.1569   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.3804   -2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    4.8379   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    4.8313   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549    3.4803   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.5631    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -0.1214    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    3.4868    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263    3.2984   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    3.3582    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185   -0.4280    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324    2.1454    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -0.7255    2.3175 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
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoic acid	Generator
Methyl (4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid	HMDB

Chemical Formula

C₂₅H₃₀O₃

Average Molecular Weight

378.5039

Monoisotopic Molecular Weight

378.219494826

IUPAC Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate

Traditional Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoate

CAS Registry Number

201996-46-5

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=O

InChI Identifier

InChI=1S/C25H30O3/c1-21(13-8-15-23(3)17-10-20-26)11-6-7-12-22(2)14-9-16-24(4)18-19-25(27)28-5/h6-20H,1-5H3/b7-6+,13-8+,14-9+,17-10+,19-18+,21-11+,22-12+,23-15+,24-16-

InChI Key

AXJDLEYLECTZDP-PASTWLGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty aldehyde
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Enal
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031978)

Source

Endogenous

Endogenous (HMDB: HMDB0031978)

Animal

Animal (HMDB: HMDB0031978)

Exogenous

Food

Food (HMDB: HMDB0031978)

Exogenous (HMDB: HMDB0031978)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031978)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031978)

Lipid metabolism pathway (HMDB: HMDB0031978)

Cellular process

Cell signaling (HMDB: HMDB0031978)

Biochemical process

Lipid transport (HMDB: HMDB0031978)

Role

Biological role

Energy source (HMDB: HMDB0031978)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031978)

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	0.0014 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.13 m³·mol⁻¹	ChemAxon
Polarizability	46.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	205.591	31661259
DarkChem	[M-H]-	205.266	31661259
DeepCCS	[M+H]+	208.054	30932474
DeepCCS	[M-H]-	205.696	30932474
DeepCCS	[M-2H]-	239.039	30932474
DeepCCS	[M+Na]+	214.266	30932474
AllCCS	[M+H]+	203.2	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	205.7	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate	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=O	4959.9	Standard polar	33892256
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate	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=O	3211.2	Standard non polar	33892256
Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate	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=O	3426.4	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 (9Z)-6'-oxo-6,6'-diapo-6-carotenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0229000000-c1b1c74ea1c21c20ad33	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 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 (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-002b-0119000000-9d19ac1570b00af528c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-0a4s-3965000000-f11f703c7804bd4c9f49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-0pea-9742000000-4616c1be55143118a90e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-004i-0009000000-23bf96d5b1e6531e09e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-002b-1009000000-577cb16b67bedbd1bbb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-05mp-8129000000-d3464153f06fcdfd7117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-004i-0039000000-7344089c3ec48f142f05	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-0597-5049000000-442c3510efc7457ea996	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-02ti-1191000000-d2869316fd572e50e77b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-05ot-0089000000-6117d98088f2c58d2e17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-014l-0094000000-e4a400e0d7714394d48a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-0a59-3891000000-ccc0fade215f015c845e	2021-09-25	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

FDB008671

KNApSAcK ID

Not Available

Chemspider ID

30776930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101938024

PDB ID

Not Available

ChEBI ID

175004

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 (9Z)-6'-oxo-6,6'-diapo-6-carotenoate (HMDB0031978)

MOL for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

3D MOL for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

3D SDF for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

3D-SDF for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

PDB for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

3D PDB for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

SMILES for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

INCHI for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

Structure for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

3D Structure for HMDB0031978 (Methyl (9Z)-6'-oxo-6,6'-diapo-6-carotenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra