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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:59 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031979

Secondary Accession Numbers

HMDB31979

Metabolite Identification

Common Name

Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate

Description

Methyl (9Z)-8'-oxo-6,8'-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)-8'-oxo-6,8'-diapo-6-carotenoate.

Structure

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


  Mrv0541 05061306162D          

 26 25  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    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
    1.2375   -7.8592    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
    2.4750   -2.8579    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    0.0000    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
    2.0625   -2.1434    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   -0.7145    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
    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   -8.5737    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   -5.0013    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
    2.0625   -7.8592    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   -8.5737    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
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  2  0  0  0  0
 26  5  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0031979
     RDKit          3D
Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.7331   -1.1229   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278   -0.1902   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634    1.0224   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    1.1541   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438    1.9021   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531    1.6765   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    2.5752   -2.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.7873   -3.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.3121   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.2341   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.5694   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.1232   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    0.9782   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7594   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -1.5074    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.7898    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.4372    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.2432    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.5852    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.9697    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.4899    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3209   -1.2411    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570   -1.7890    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456   -2.6147    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062   -1.5774    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224   -1.9529    3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -0.6595   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -1.6268    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -1.8528   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    2.8247   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7517   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4012   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    4.3558   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.3707   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    3.0326   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.3929   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.1506   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.2855   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.1992   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.6031   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.6988    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -2.5346    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.2836    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.6381    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.8240    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.4219    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.7141    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -0.4292    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -2.0516    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298   -0.6232    4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -3.3344    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3967   -3.1984    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006   -1.9784    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.9739    4.5052 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
M  END


  Mrv0541 05061306162D          

 26 25  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    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
    1.2375   -7.8592    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
    2.4750   -2.8579    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    0.0000    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
    2.0625   -2.1434    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   -0.7145    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
    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   -8.5737    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   -5.0013    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
    2.0625   -7.8592    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   -8.5737    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
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  2  0  0  0  0
 26  5  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031979

> <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=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O3/c1-19(12-8-14-21(3)16-17-23(25)26-5)10-6-7-11-20(2)13-9-15-22(4)18-24/h6-18H,1-5H3/b7-6+,12-8+,13-9+,17-16+,19-10+,20-11+,21-14-,22-15+

> <INCHI_KEY>
JMFNGSBVJBPGQR-IWRWKHRWSA-N

> <FORMULA>
C23H28O3

> <MOLECULAR_WEIGHT>
352.4666

> <EXACT_MASS>
352.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15042625852392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.995840823333334

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.167832695280206

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
117.884

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031979
     RDKit          3D
Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.7331   -1.1229   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278   -0.1902   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634    1.0224   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    1.1541   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438    1.9021   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531    1.6765   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    2.5752   -2.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.7873   -3.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.3121   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.2341   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.5694   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.1232   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    0.9782   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7594   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -1.5074    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.7898    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.4372    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.2432    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.5852    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.9697    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.4899    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3209   -1.2411    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570   -1.7890    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456   -2.6147    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062   -1.5774    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224   -1.9529    3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -0.6595   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -1.6268    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -1.8528   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    2.8247   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7517   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4012   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    4.3558   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.3707   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    3.0326   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.3929   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.1506   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.2855   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.1992   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.6031   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.6988    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -2.5346    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.2836    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.6381    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.8240    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.4219    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.7141    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -0.4292    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -2.0516    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298   -0.6232    4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -3.3344    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3967   -3.1984    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006   -1.9784    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.9739    4.5052 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
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  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       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310 -14.671   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       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -4.001   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  -1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850 -14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.160 -16.004   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   26                                                            
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   12   14                                                       
CONECT    9   13   15                                                       
CONECT   10    6   19                                                       
CONECT   11    7   20                                                       
CONECT   12    8   19                                                       
CONECT   13    9   20                                                       
CONECT   14    8   21                                                       
CONECT   15    9   22                                                       
CONECT   16   17   21                                                       
CONECT   17   16   23                                                       
CONECT   18   22   24                                                       
CONECT   19    1   10   12                                                  
CONECT   20    2   11   13                                                  
CONECT   21    3   14   16                                                  
CONECT   22    4   15   18                                                  
CONECT   23   17   25   26                                                  
CONECT   24   18                                                            
CONECT   25   23                                                            
CONECT   26    5   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0031979
HETATM    1  C1  UNL     1       8.733  -1.123  -0.715  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.828  -0.190  -1.240  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.263   1.022  -1.877  1.00  0.00           C  
HETATM    4  O2  UNL     1       9.483   1.154  -1.914  1.00  0.00           O  
HETATM    5  C3  UNL     1       7.244   1.902  -2.370  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.953   1.677  -2.248  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.941   2.575  -2.759  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.292   3.787  -3.592  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.668   2.312  -2.530  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.243   1.234  -1.816  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.227   0.569  -1.293  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.334  -0.123  -0.764  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.051   0.978  -1.440  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.470  -0.759  -0.268  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.539  -1.507   0.314  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.663  -0.790   0.735  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.757  -1.437   1.297  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.802  -1.243   1.950  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.347   0.585   2.028  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.915  -0.970   2.730  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.145  -1.490   2.401  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.321  -1.241   3.190  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.457  -1.789   2.783  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.446  -2.615   1.553  1.00  0.00           C  
HETATM   25  C23 UNL     1      -9.706  -1.577   3.544  1.00  0.00           C  
HETATM   26  O3  UNL     1     -10.822  -1.953   3.288  1.00  0.00           O  
HETATM   27  H1  UNL     1       9.684  -0.660  -0.449  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.250  -1.627   0.157  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.928  -1.853  -1.535  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.583   2.825  -2.884  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.712   0.752  -1.749  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.417   3.401  -4.666  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.130   4.356  -3.242  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.355   4.371  -3.709  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.919   3.033  -2.980  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.089   0.393  -1.735  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.203   0.151  -0.306  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.503   1.285  -2.294  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.728   0.199  -1.512  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.005   1.603  -0.598  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.496  -1.699   0.100  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.600  -2.535   0.484  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.540   0.284   0.598  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.785  -2.638   1.121  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.041   0.824   2.815  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.364   0.422   2.339  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.629   0.714   1.038  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.927  -0.429   3.648  1.00  0.00           H  
HETATM   49  H23 UNL     1      -6.126  -2.052   1.492  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.330  -0.623   4.074  1.00  0.00           H  
HETATM   51  H25 UNL     1      -7.611  -3.334   1.577  1.00  0.00           H  
HETATM   52  H26 UNL     1      -9.397  -3.198   1.538  1.00  0.00           H  
HETATM   53  H27 UNL     1      -8.301  -1.978   0.671  1.00  0.00           H  
HETATM   54  H28 UNL     1      -9.603  -0.974   4.505  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8    9    9
CONECT    8   32   33   34
CONECT    9   10   35
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   14   14
CONECT   13   38   39   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45   46   47
CONECT   20   21   21   48
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   25
CONECT   24   51   52   53
CONECT   25   26   26   54
END

HMDB0031979
     RDKit          3D
Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate
 54 53  0  0  0  0  0  0  0  0999 V2000
    8.7331   -1.1229   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278   -0.1902   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2634    1.0224   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    1.1541   -1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438    1.9021   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531    1.6765   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    2.5752   -2.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.7873   -3.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.3121   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.2341   -1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    0.5694   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3343   -0.1232   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    0.9782   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7594   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -1.5074    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.7898    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.4372    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -1.2432    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.5852    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.9697    2.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -1.4899    2.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3209   -1.2411    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4570   -1.7890    2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4456   -2.6147    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062   -1.5774    3.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8224   -1.9529    3.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842   -0.6595   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505   -1.6268    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9279   -1.8528   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5827    2.8247   -2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7517   -1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.4012   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305    4.3558   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.3707   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    3.0326   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.3929   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.1506   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.2855   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    0.1992   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.6031   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.6988    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -2.5346    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.2836    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852   -2.6381    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    0.8240    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.4219    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    0.7141    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9272   -0.4292    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -2.0516    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298   -0.6232    4.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -3.3344    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3967   -3.1984    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006   -1.9784    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6033   -0.9739    4.5052 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
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  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
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 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₈O₃

Average Molecular Weight

352.4666

Monoisotopic Molecular Weight

352.203844762

IUPAC Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E)-4,8,13,17-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoate

Traditional Name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E)-4,8,13,17-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoate

CAS Registry Number

101034-51-9

SMILES

COC(=O)\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/C23H28O3/c1-19(12-8-14-21(3)16-17-23(25)26-5)10-6-7-11-20(2)13-9-15-22(4)18-24/h6-18H,1-5H3/b7-6+,12-8+,13-9+,17-16+,19-10+,20-11+,21-14-,22-15+

InChI Key

JMFNGSBVJBPGQR-IWRWKHRWSA-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
Octadecanoid
Fatty aldehyde
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Enal
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate 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

Cytoplasm (HMDB: HMDB0031979)
Cell membrane (HMDB: HMDB0031979)

Cellular substructure

Extracellular (HMDB: HMDB0031979)
Membrane (HMDB: HMDB0031979)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031979)

Source

Endogenous

Endogenous (HMDB: HMDB0031979)

Animal

Animal (HMDB: HMDB0031979)

Exogenous

Food

Food (HMDB: HMDB0031979)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031979)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031979)

Cellular process

Cell signaling (HMDB: HMDB0031979)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031979)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031979)

Nutrient

Nutrient (HMDB: HMDB0031979)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031979)

Emulsifier (HMDB: HMDB0031979)

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	0.0024 g/L	ALOGPS
logP	5.8	ALOGPS
logP	5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.2	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	10	ChemAxon
Refractivity	117.88 m³·mol⁻¹	ChemAxon
Polarizability	43.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	198.772	31661259
DarkChem	[M-H]-	200.512	31661259
DeepCCS	[M+H]+	198.753	30932474
DeepCCS	[M-H]-	196.395	30932474
DeepCCS	[M-2H]-	229.825	30932474
DeepCCS	[M+Na]+	205.053	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (9Z)-8'-oxo-6,8'-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=O	4435.4	Standard polar	33892256
Methyl (9Z)-8'-oxo-6,8'-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=O	2982.4	Standard non polar	33892256
Methyl (9Z)-8'-oxo-6,8'-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=O	3143.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0359000000-17b8b9040bba342d007e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-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)-8'-oxo-6,8'-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)-8'-oxo-6,8'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-0fk9-1139000000-d92b0515cfa644005f5e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-06gu-1691000000-aa7da177bcb203ca9794	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-05nb-5950000000-913a9a523da4d469b729	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-0udi-0009000000-c1117c17716f0c5458bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-0uxr-1019000000-de53a03d209a45bcd5b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-0a4i-9145000000-2e6da48c8da6852fb798	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-0udi-0059000000-776aeb67ea085156c3ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-0lk9-4098000000-e37bc2636a45d41b51b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-000i-0290000000-a0d48b745e82375a01ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-01c3-0092000000-3e4fbfcddc71c21986ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-014u-2291000000-4b93860da2dfd9065c8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-0a4i-3960000000-c84aeb1f836de338287c	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

FDB008672

KNApSAcK ID

C00023149

Chemspider ID

9221571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11046403

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

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)-8'-oxo-6,8'-diapo-6-carotenoate (HMDB0031979)

MOL for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

3D MOL for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

3D SDF for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

3D-SDF for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

PDB for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

3D PDB for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

SMILES for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

INCHI for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

Structure for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

3D Structure for HMDB0031979 (Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra