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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:57 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031977

Secondary Accession Numbers

HMDB31977

Metabolite Identification

Common Name

Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate

Description

Methyl (9Z)-6'-oxo-6,5'-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-6,5'-diapo-6-carotenoate.

Structure

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

  Mrv0541 05061306162D          

 29 28  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
    2.0625  -10.7171    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
    2.4750   -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
    2.0625   -9.2881    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
    2.0625   -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
    2.4750  -10.0026    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
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  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  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29  6  1  0  0  0  0
 29 26  1  0  0  0  0
M  END

HMDB0031977
     RDKit          3D
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
 61 60  0  0  0  0  0  0  0  0999 V2000
  -10.3782   -2.9092    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545   -1.5239    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426   -0.9088    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.6195    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512    0.5535    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    1.0700    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391    2.5619    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459    3.4476    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    2.6236    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    2.7057    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.6257    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.8023   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.0522    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    1.9231   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.0833   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.9983   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0948   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.0064   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1132    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.1501   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.9126   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -0.4691   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534   -1.3625   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -2.4582    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323   -1.2492   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -2.0820   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1277   -2.1730   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -1.1656   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -2.9508   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387   -3.4079    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -3.3230    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3573   -3.0936    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179    1.1306    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    0.4251    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309    4.4957    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    3.1444    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4757    3.3296    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    4.0425    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    3.5715   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    0.7014    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.2023    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.1667   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.3074    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    3.3056   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.9584   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.0960   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.9409   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -1.8109   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.7261    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.8220    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.9217   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.4323    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.3337   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -2.9843    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.0164    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.1422   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -0.4670   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3915   -2.8455    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -1.7722   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -0.9399   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975   -0.3532   -2.0706 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  1  0
 27 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

  Mrv0541 05061306162D          

 29 28  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
    2.0625  -10.7171    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
    2.4750   -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
    2.0625   -9.2881    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
    2.0625   -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
    2.4750  -10.0026    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
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  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  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29  6  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031977

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-

> <INCHI_KEY>
QJUIMMSGBIDDCA-XXTRIWPXSA-N

> <FORMULA>
C26H32O3

> <MOLECULAR_WEIGHT>
392.5305

> <EXACT_MASS>
392.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00939726526631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.859109053999999

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.712088587084164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663255202560449

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
132.604

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031977
     RDKit          3D
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
 61 60  0  0  0  0  0  0  0  0999 V2000
  -10.3782   -2.9092    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545   -1.5239    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426   -0.9088    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.6195    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512    0.5535    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    1.0700    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391    2.5619    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459    3.4476    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    2.6236    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    2.7057    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.6257    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.8023   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.0522    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    1.9231   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.0833   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.9983   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0948   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.0064   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1132    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.1501   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.9126   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -0.4691   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534   -1.3625   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -2.4582    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323   -1.2492   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -2.0820   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1277   -2.1730   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -1.1656   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -2.9508   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387   -3.4079    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -3.3230    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3573   -3.0936    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179    1.1306    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    0.4251    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309    4.4957    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    3.1444    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4757    3.3296    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    4.0425    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    3.5715   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    0.7014    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.2023    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.1667   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.3074    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    3.3056   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.9584   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.0960   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.9409   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -1.8109   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.7261    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.8220    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.9217   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.4323    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.3337   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -2.9843    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.0164    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.1422   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -0.4670   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3915   -2.8455    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -1.7722   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -0.9399   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975   -0.3532   -2.0706 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  1  0
 27 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  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       3.850 -20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   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  -5.335   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       4.620   0.000   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       3.850 -17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   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       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.160 -18.672   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   29  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   25                                                            
CONECT    6   29                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15    9   23                                                       
CONECT   16   10   24                                                       
CONECT   17   19   23                                                       
CONECT   18   20   24                                                       
CONECT   19   17   25                                                       
CONECT   20   18   26                                                       
CONECT   21    1   11   13                                                  
CONECT   22    2   12   14                                                  
CONECT   23    3   15   17                                                  
CONECT   24    4   16   18                                                  
CONECT   25    5   19   27                                                  
CONECT   26   20   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26                                                            
CONECT   29    6   26                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0031977
HETATM    1  C1  UNL     1     -10.378  -2.909   0.853  1.00  0.00           C  
HETATM    2  O1  UNL     1     -10.154  -1.524   0.987  1.00  0.00           O  
HETATM    3  C2  UNL     1      -8.943  -0.909   0.892  1.00  0.00           C  
HETATM    4  O2  UNL     1      -7.952  -1.620   0.701  1.00  0.00           O  
HETATM    5  C3  UNL     1      -8.851   0.553   1.000  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.726   1.070   0.831  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.439   2.562   0.897  1.00  0.00           C  
HETATM    8  C6  UNL     1      -8.546   3.448   1.268  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.234   2.624   0.600  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.946   2.706   0.283  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.072   1.626   0.186  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.694   1.802  -0.128  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.282   0.052   0.298  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.533   1.923  -0.389  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.203   2.083  -0.691  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.651   0.998  -0.535  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.054   1.095  -0.821  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.826   0.006  -0.496  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.138  -1.113   0.108  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.211   0.150  -0.847  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.154  -0.913  -0.405  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.488  -0.469  -0.928  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.453  -1.363  -0.523  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.960  -2.458   0.303  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.832  -1.249  -1.007  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.752  -2.082  -0.616  1.00  0.00           C  
HETATM   27  C25 UNL     1      11.128  -2.173  -0.951  1.00  0.00           C  
HETATM   28  C26 UNL     1      11.702  -1.166  -1.994  1.00  0.00           C  
HETATM   29  O3  UNL     1      11.946  -2.951  -0.533  1.00  0.00           O  
HETATM   30  H1  UNL     1     -10.339  -3.408   1.838  1.00  0.00           H  
HETATM   31  H2  UNL     1      -9.639  -3.323   0.173  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.357  -3.094   0.357  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.718   1.131   1.209  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.855   0.425   0.624  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.231   4.496   1.352  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.838   3.144   2.337  1.00  0.00           H  
HETATM   37  H8  UNL     1      -9.476   3.330   0.639  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.303   4.042   0.788  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.446   3.572  -0.131  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.567   0.701   0.341  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.232  -0.202   0.704  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.123  -0.167  -0.695  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.596   0.307   1.073  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.815   3.306  -0.688  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.335   2.958  -1.047  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.199   0.096  -0.254  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.527   1.941  -1.251  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.594  -1.811  -0.577  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.867  -1.726   0.709  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.398  -0.822   0.902  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.660   0.922  -1.392  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.646  -1.432   0.096  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.711   0.334  -1.481  1.00  0.00           H  
HETATM   54  H25 UNL     1       7.716  -2.984   0.889  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.256  -2.016   1.089  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.320  -3.142  -0.280  1.00  0.00           H  
HETATM   57  H28 UNL     1       9.105  -0.467  -1.716  1.00  0.00           H  
HETATM   58  H29 UNL     1       9.391  -2.846   0.130  1.00  0.00           H  
HETATM   59  H30 UNL     1      11.778  -1.772  -2.929  1.00  0.00           H  
HETATM   60  H31 UNL     1      12.692  -0.940  -1.659  1.00  0.00           H  
HETATM   61  H32 UNL     1      10.997  -0.353  -2.071  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    9    9
CONECT    8   35   36   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   14   14
CONECT   13   41   42   43
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   19   48   49   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   24   54   55   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   29   29
CONECT   28   59   60   61
END

HMDB0031977
     RDKit          3D
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate
 61 60  0  0  0  0  0  0  0  0999 V2000
  -10.3782   -2.9092    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1545   -1.5239    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9426   -0.9088    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9515   -1.6195    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8512    0.5535    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260    1.0700    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4391    2.5619    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459    3.4476    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2345    2.6236    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    2.7057    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.6257    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    1.8023   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.0522    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    1.9231   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.0833   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.9983   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0948   -0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    0.0064   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.1132    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.1501   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.9126   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -0.4691   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534   -1.3625   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596   -2.4582    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323   -1.2492   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517   -2.0820   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1277   -2.1730   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020   -1.1656   -1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465   -2.9508   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3387   -3.4079    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -3.3230    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3573   -3.0936    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179    1.1306    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    0.4251    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2309    4.4957    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    3.1444    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4757    3.3296    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3030    4.0425    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    3.5715   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    0.7014    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.2023    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.1667   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.3074    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    3.3056   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.9584   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.0960   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    1.9409   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -1.8109   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.7261    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.8220    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.9217   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.4323    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.3337   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -2.9843    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.0164    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199   -3.1422   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051   -0.4670   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3915   -2.8455    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -1.7722   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -0.9399   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9975   -0.3532   -2.0706 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  1  0
 27 29  2  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoic acid	Generator
Methyl (9Z)-6'-oxo-6,5'-diapocaroten-6-Oate	HMDB
Methyl (4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid	Generator

Chemical Formula

C₂₆H₃₂O₃

Average Molecular Weight

392.5305

Monoisotopic Molecular Weight

392.23514489

IUPAC Name

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

CAS Registry Number

201996-49-8

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)=O

InChI Identifier

InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-

InChI Key

QJUIMMSGBIDDCA-XXTRIWPXSA-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 acid ester
Fatty acyl
Acryloyl-group
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
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: HMDB0031977)

Source

Endogenous

Endogenous (HMDB: HMDB0031977)

Animal

Animal (HMDB: HMDB0031977)

Exogenous

Food

Food (HMDB: HMDB0031977)

Exogenous (HMDB: HMDB0031977)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031977)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031977)

Lipid metabolism pathway (HMDB: HMDB0031977)

Cellular process

Cell signaling (HMDB: HMDB0031977)

Biochemical process

Lipid transport (HMDB: HMDB0031977)

Role

Biological role

Energy source (HMDB: HMDB0031977)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031977)

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	0.0012 g/L	ALOGPS
logP	6.29	ALOGPS
logP	5.86	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.71	ChemAxon
pKa (Strongest Basic)	-4.7	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	132.6 m³·mol⁻¹	ChemAxon
Polarizability	49.01 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
DeepCCS	[M+H]+	216.712	30932474
DeepCCS	[M-H]-	214.354	30932474
DeepCCS	[M-2H]-	247.574	30932474
DeepCCS	[M+Na]+	222.805	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	209.7	32859911
AllCCS	[M+Na]+	210.4	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (9Z)-6'-oxo-6,5'-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(C)=O	4982.2	Standard polar	33892256
Methyl (9Z)-6'-oxo-6,5'-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(C)=O	3299.5	Standard non polar	33892256
Methyl (9Z)-6'-oxo-6,5'-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(C)=O	3498.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate,1TMS,isomer #1	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(=O)OC)O[Si](C)(C)C	3521.3	Semi standard non polar	33892256
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate,1TMS,isomer #1	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(=O)OC)O[Si](C)(C)C	3388.9	Standard non polar	33892256
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate,1TBDMS,isomer #1	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(=O)OC)O[Si](C)(C)C(C)(C)C	3713.1	Semi standard non polar	33892256
Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate,1TBDMS,isomer #1	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(=O)OC)O[Si](C)(C)C(C)(C)C	3600.3	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-6,5'-diapo-6-carotenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1119000000-97bfd940ffaf6644834f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-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-6,5'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-01r6-0009000000-fdef17ff1916b0792025	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-0fwi-1659000000-366031680052666f5102	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-0k92-6963000000-0490c634da15d45bd7df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-0006-0009000000-7730be0504de51faf9c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-052f-1009000000-567f3e91175adc728d20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-052g-6119000000-6169cdbc1590f3651da6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 10V, Positive-QTOF	splash10-0296-0069000000-f7cd59ccc0b8422ad3b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 20V, Positive-QTOF	splash10-06si-2298000000-25a4530b22fefa2406ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 40V, Positive-QTOF	splash10-053r-3691000000-3bc09497ba8326a6f827	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 10V, Negative-QTOF	splash10-0006-0039000000-86d467de63e67c758d65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 20V, Negative-QTOF	splash10-0a4i-4069000000-6f4c852af06fc36d0598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate 40V, Negative-QTOF	splash10-000l-1094000000-48162f880b7c6f24f160	2021-09-22	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

FDB008670

KNApSAcK ID

C00023147

Chemspider ID

30776929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751235

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)-6'-oxo-6,5'-diapo-6-carotenoate (HMDB0031977)

MOL for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

3D MOL for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

3D SDF for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

3D-SDF for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

PDB for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

3D PDB for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

SMILES for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

INCHI for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

Structure for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

3D Structure for HMDB0031977 (Methyl (9Z)-6'-oxo-6,5'-diapo-6-carotenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra