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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:00 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032476

Secondary Accession Numbers

HMDB32476

Metabolite Identification

Common Name

Polyoxyethylene (600) monoricinoleate

Description

Polyoxyethylene (600) monoricinoleate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Polyoxyethylene (600) monoricinoleate.

Structure

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

HMDB0032476
     RDKit          3D
Polyoxyethylene (600) monoricinoleate
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.2867    2.2467    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.9963   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    0.9974   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -0.3103   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -1.3672   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -1.0581   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -0.7966    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.9437    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.4037    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.4342    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -1.1737    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.2274   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -1.8157    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.5716   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.0782   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1074   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -0.6140   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.6272   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.0056   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    2.0217   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.2490    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8706    0.5851    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405    1.9179    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4080    2.1685    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    2.3801    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784    1.3565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    3.1440    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873    2.9773   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    1.6031   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    0.8902   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.4721   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -0.6597   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.1350    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -1.5589   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882   -2.3332   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.2486   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.9628   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.0283    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5849    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.5438    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.1477    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.4113    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.1796   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -2.4769   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -3.1582    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.6130    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.6351   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.8227   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.2206   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.8484   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1941    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.3541   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -2.0136   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.4264   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.5207    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.4510   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    1.4843   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.1755    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5693    0.5128   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3242    1.8841    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609    2.7511    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5162    1.9914    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0839    1.5339    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380    3.2371    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
M  END


  Mrv0541 05061306322D          

 24 23  0  0  0  0            999 V2000
    9.4796   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796   -6.0770    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
    8.7651   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+

> <INCHI_KEY>
SFPNSCZLRJDTGT-SDNWHVSQSA-N

> <FORMULA>
C21H40O3

> <MOLECULAR_WEIGHT>
340.5405

> <EXACT_MASS>
340.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84904273070396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl (9E)-12-hydroxyoctadec-9-enoate

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.422304329666666

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.401256348683585

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110896486312922

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
103.11339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (9E)-12-hydroxyoctadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032476
     RDKit          3D
Polyoxyethylene (600) monoricinoleate
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.2867    2.2467    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.9963   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    0.9974   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -0.3103   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -1.3672   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -1.0581   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -0.7966    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.9437    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.4037    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.4342    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -1.1737    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.2274   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -1.8157    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.5716   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.0782   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1074   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -0.6140   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.6272   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.0056   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    2.0217   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.2490    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8706    0.5851    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405    1.9179    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4080    2.1685    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    2.3801    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784    1.3565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    3.1440    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873    2.9773   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    1.6031   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    0.8902   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.4721   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -0.6597   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.1350    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -1.5589   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882   -2.3332   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.2486   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.9628   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.0283    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5849    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.5438    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.1477    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.4113    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.1796   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -2.4769   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -3.1582    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.6130    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.6351   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.8227   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.2206   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.8484   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1941    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.3541   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -2.0136   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.4264   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.5207    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.4510   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    1.4843   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.1755    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5693    0.5128   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3242    1.8841    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609    2.7511    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5162    1.9914    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0839    1.5339    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380    3.2371    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  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      17.695 -12.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.695 -11.344   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.362 -10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.362  -9.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.693  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.359  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.027  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.026  -2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.361  -2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.692  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.028  -8.264   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.361  -3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.358  -2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.028  -6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.694  -4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.025  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.976  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.694  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.691  -2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.361  -6.724   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.691  -3.644   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.357  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   19                                                       
CONECT    5    3    6                                                       
CONECT    6    5   13                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   15                                                       
CONECT   13    6   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   20                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19    4   24                                                       
CONECT   20   16   17   22                                                  
CONECT   21   18   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0032476
HETATM    1  C1  UNL     1       8.287   2.247   0.539  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.272   1.996  -0.955  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.197   0.997  -1.335  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.412  -0.310  -0.663  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.409  -1.367  -0.967  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.004  -1.058  -0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.856  -0.797   0.880  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.263  -1.944   1.559  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.433  -0.404   1.230  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.446  -1.434   0.886  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.448  -1.174   0.020  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.461  -2.227  -0.315  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.951  -1.816   0.052  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.297  -0.572  -0.714  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.697  -0.078  -0.415  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.728  -1.107  -0.769  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.108  -0.614  -0.472  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.495   0.627  -1.214  1.00  0.00           C  
HETATM   19  C18 UNL     1      -6.872   1.006  -0.835  1.00  0.00           C  
HETATM   20  O2  UNL     1      -7.383   2.022  -1.348  1.00  0.00           O  
HETATM   21  O3  UNL     1      -7.572   0.249   0.066  1.00  0.00           O  
HETATM   22  C19 UNL     1      -8.871   0.585   0.443  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.941   1.918   1.100  1.00  0.00           C  
HETATM   24  C21 UNL     1     -10.408   2.169   1.468  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.239   2.380   0.928  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.678   1.356   1.084  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.873   3.144   0.733  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.087   2.977  -1.436  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.270   1.603  -1.220  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.278   0.890  -2.457  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.234   1.472  -1.150  1.00  0.00           H  
HETATM   32  H8  UNL     1       8.439  -0.660  -0.894  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.397  -0.135   0.440  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.453  -1.559  -2.074  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.688  -2.333  -0.499  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.545  -0.249  -1.216  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.391  -1.963  -0.818  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.505   0.028   1.224  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.553  -2.585   1.725  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.237   0.544   0.658  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.372  -0.148   2.289  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.491  -2.411   1.308  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.431  -0.180  -0.390  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.539  -2.477  -1.389  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.728  -3.158   0.240  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.067  -1.613   1.117  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.628  -2.635  -0.301  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.261  -0.823  -1.801  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.549   0.221  -0.547  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.886   0.848  -0.973  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.759   0.194   0.672  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.598  -1.354  -1.841  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.556  -2.014  -0.146  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.825  -1.426  -0.773  1.00  0.00           H  
HETATM   55  H31 UNL     1      -5.210  -0.521   0.617  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.481   0.451  -2.312  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.816   1.484  -0.998  1.00  0.00           H  
HETATM   58  H34 UNL     1      -9.264  -0.175   1.170  1.00  0.00           H  
HETATM   59  H35 UNL     1      -9.569   0.513  -0.430  1.00  0.00           H  
HETATM   60  H36 UNL     1      -8.324   1.884   2.025  1.00  0.00           H  
HETATM   61  H37 UNL     1      -8.561   2.751   0.483  1.00  0.00           H  
HETATM   62  H38 UNL     1     -10.516   1.991   2.542  1.00  0.00           H  
HETATM   63  H39 UNL     1     -11.084   1.534   0.878  1.00  0.00           H  
HETATM   64  H40 UNL     1     -10.638   3.237   1.283  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   40   41
CONECT   10   11   11   42
CONECT   11   12   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   62   63   64
END

HMDB0032476
     RDKit          3D
Polyoxyethylene (600) monoricinoleate
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.2867    2.2467    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    1.9963   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    0.9974   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -0.3103   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094   -1.3672   -0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038   -1.0581   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -0.7966    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.9437    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.4037    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.4342    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477   -1.1737    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.2274   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -1.8157    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -0.5716   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.0782   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1074   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -0.6140   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.6272   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8723    1.0056   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    2.0217   -1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5720    0.2490    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8706    0.5851    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405    1.9179    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4080    2.1685    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    2.3801    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784    1.3565    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    3.1440    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873    2.9773   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2697    1.6031   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783    0.8902   -2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.4721   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -0.6597   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3968   -0.1350    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527   -1.5589   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882   -2.3332   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.2486   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.9628   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.0283    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -2.5849    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.5438    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.1477    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.4113    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.1796   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -2.4769   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -3.1582    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.6130    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -2.6351   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.8227   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.2206   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.8484   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    0.1941    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -1.3541   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -2.0136   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8254   -1.4264   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -0.5207    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.4510   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    1.4843   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2645   -0.1755    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5693    0.5128   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3242    1.8841    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609    2.7511    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5162    1.9914    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0839    1.5339    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6380    3.2371    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Polyoxyethylene (600) monoricinoleic acid	Generator
Peg-12 monoricinoleate	HMDB
Peg-12 ricinoleate	HMDB
Polyethylene glycol 600 monoricinoleate	HMDB
Polyoxyethylene 600 monoricinoleate	HMDB
Propyl (9E)-12-hydroxyoctadec-9-enoic acid	Generator
Polyoxyethylene (600) mono- ricinoleic acid	Generator

Chemical Formula

C₂₁H₄₀O₃

Average Molecular Weight

340.5405

Monoisotopic Molecular Weight

340.297745146

IUPAC Name

propyl (9E)-12-hydroxyoctadec-9-enoate

Traditional Name

propyl (9E)-12-hydroxyoctadec-9-enoate

CAS Registry Number

9004-97-1

SMILES

CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC

InChI Identifier

InChI=1S/C21H40O3/c1-3-5-6-13-16-20(22)17-14-11-9-7-8-10-12-15-18-21(23)24-19-4-2/h11,14,20,22H,3-10,12-13,15-19H2,1-2H3/b14-11+

InChI Key

SFPNSCZLRJDTGT-SDNWHVSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032476)
Cell membrane (HMDB: HMDB0032476)

Biofluid or Excreta

Urine (HMDB: HMDB0032476)

Cellular substructure

Extracellular (HMDB: HMDB0032476)
Membrane (HMDB: HMDB0032476)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032476)

Source

Endogenous

Endogenous (HMDB: HMDB0032476)

Animal

Animal (HMDB: HMDB0032476)

Exogenous

Food

Food (HMDB: HMDB0032476)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032476)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032476)

Cellular process

Cell signaling (HMDB: HMDB0032476)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032476)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032476)

Nutrient

Nutrient (HMDB: HMDB0032476)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032476)

Emulsifier (HMDB: HMDB0032476)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	473°C at 760 mmHg	http://www.guidechem.com/dictionary/en/9004-97-1.html
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00028 g/L	ALOGPS
logP	7.06	ALOGPS
logP	6.42	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.4	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	103.11 m³·mol⁻¹	ChemAxon
Polarizability	44.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.016	31661259
DarkChem	[M-H]-	190.152	31661259
DeepCCS	[M+H]+	193.497	30932474
DeepCCS	[M-H]-	191.139	30932474
DeepCCS	[M-2H]-	224.038	30932474
DeepCCS	[M+Na]+	199.728	30932474
AllCCS	[M+H]+	197.0	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.3	32859911
AllCCS	[M+Na]+	200.0	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyoxyethylene (600) monoricinoleate	CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC	2742.4	Standard polar	33892256
Polyoxyethylene (600) monoricinoleate	CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC	2361.7	Standard non polar	33892256
Polyoxyethylene (600) monoricinoleate	CCCCCCC(O)C\C=C\CCCCCCCC(=O)OCCC	2477.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyoxyethylene (600) monoricinoleate,1TMS,isomer #1	CCCCCCC(C/C=C/CCCCCCCC(=O)OCCC)O[Si](C)(C)C	2496.7	Semi standard non polar	33892256
Polyoxyethylene (600) monoricinoleate,1TBDMS,isomer #1	CCCCCCC(C/C=C/CCCCCCCC(=O)OCCC)O[Si](C)(C)C(C)(C)C	2735.1	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 - Polyoxyethylene (600) monoricinoleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-5962000000-c04be2234db8fc55717f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene (600) monoricinoleate GC-MS (1 TMS) - 70eV, Positive	splash10-05dr-9367000000-f4a63dc09b108df614b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene (600) monoricinoleate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyoxyethylene (600) monoricinoleate 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 - Polyoxyethylene (600) monoricinoleate 10V, Positive-QTOF	splash10-00dl-0039000000-59bbec1b3bbadd2a9a6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 20V, Positive-QTOF	splash10-01vo-9182000000-132615367a4cf25c6dd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 40V, Positive-QTOF	splash10-0006-9310000000-a30c7bf107bd2a25842d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 10V, Negative-QTOF	splash10-002r-1069000000-e4e2b135a6c97c8d81ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 20V, Negative-QTOF	splash10-004j-2091000000-d2476d680050ee6aac76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 40V, Negative-QTOF	splash10-054o-9260000000-daca4c5d48ede1012d71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 10V, Negative-QTOF	splash10-002r-0089000000-f1f91ab750f534b73306	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 20V, Negative-QTOF	splash10-004r-1294000000-31583b6fcb0a6704e206	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 40V, Negative-QTOF	splash10-0a6r-4190000000-2f2d7bb11d0c4ea42285	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 10V, Positive-QTOF	splash10-00dl-2269000000-15704e1cd37a8f91cc9d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 20V, Positive-QTOF	splash10-075c-9746000000-9247c9f34a460536a352	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyoxyethylene (600) monoricinoleate 40V, Positive-QTOF	splash10-052f-9300000000-f151e1b6369c2f32c9bf	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

FDB010108

KNApSAcK ID

Not Available

Chemspider ID

11338693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22321485

PDB ID

Not Available

ChEBI ID

142273

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1358101

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Polyoxyethylene (600) monoricinoleate (HMDB0032476)

MOL for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

3D MOL for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

3D SDF for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

3D-SDF for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

PDB for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

3D PDB for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

SMILES for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

INCHI for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

Structure for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

3D Structure for HMDB0032476 (Polyoxyethylene (600) monoricinoleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra