Hmdb loader

Showing metabocard for Oleoylcholine (HMDB0240596)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-11-25 22:07:39 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240596
Secondary Accession NumbersNone
Metabolite Identification
Common NameOleoylcholine
DescriptionOleoylcholine, also known as choline oleate, belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Based on a literature review a small amount of articles have been published on Oleoylcholine.
Structure
Data?1591195643
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240596 (Oleoylcholine)


  Mrv1652311251922562D          

 26 25  0  0  0  0            999 V2000
 9997.632310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.347410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.062310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.777210000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.492010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.207110000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.922810000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.636310000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.461310000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.177010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.892710000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.606310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.322010000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.037710000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.751410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.467010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.180610000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.915410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.200610000.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.485810000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.770910000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.055810000.9868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9993.338910000.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.055810001.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.203810001.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.915410001.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  1  22   1
M  END
Download

3D MOL for HMDB0240596 (Oleoylcholine)

HMDB0240596
     RDKit          3D
Oleoylcholine
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.8395   -0.5273   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -1.7057   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.4753    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.1702    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    0.0380   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    0.2264   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.4130    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.6500    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.8541   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.9082   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7351   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.0805   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.3428   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    1.6955   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.9663    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.8079    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.4380    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.3164    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    0.7976    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -1.3370    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -1.2423   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795   -0.8482    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669   -0.7955    0.5214 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.6909   -0.1558   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465   -0.1380    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   -2.1588    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386    0.4467   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -0.5890   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -0.4201   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -2.5614   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   -2.1023    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -0.5834    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -2.3540    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -2.0323    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859   -1.0585    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -0.0786   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628    0.9442    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.6684   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.0843   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.4871    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    1.2452    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -0.2419    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.9008    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    2.7951    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.8860   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.5763   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -0.1997   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.2498   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.0050   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.4242   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    2.1797   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.9249   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    2.6351   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.8023    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.3739    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.5520    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.1458    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -0.8752   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -1.1889    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -2.1714   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.4359   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.6439    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.1290    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7787    0.1315   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168   -0.8725   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143    0.7705   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6934    0.3984    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9576   -0.8440    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0086    0.5981    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1534   -2.1728    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5948   -2.8337    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9449   -2.5535   -0.6366 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
  8  9  1  0
  9 10  2  0
 10 11  1  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
M  CHG  1  23   1
M  END
Download

3D SDF for HMDB0240596 (Oleoylcholine)


  Mrv1652311251922562D          

 26 25  0  0  0  0            999 V2000
 9997.632310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.347410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.062310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.777210000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.492010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.207110000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.922810000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.636310000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.461310000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.177010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.892710000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.606310000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.322010000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.037710000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.751410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.467010000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.180610000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.915410000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.200610000.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.485810000.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.770910000.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.055810000.9868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9993.338910000.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.055810001.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.203810001.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.915410001.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0240596

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-

> <INCHI_KEY>
PVXGXBXEHLTWOE-SEYXRHQNSA-N

> <FORMULA>
C23H46NO2

> <MOLECULAR_WEIGHT>
368.625

> <EXACT_MASS>
368.352306145

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.714268926682635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.7860004128615885

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047174497735996

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
126.10399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240596 (Oleoylcholine)

HMDB0240596
     RDKit          3D
Oleoylcholine
 72 71  0  0  0  0  0  0  0  0999 V2000
    9.8395   -0.5273   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -1.7057   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -1.4753    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.1702    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078    0.0380   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007    0.2264   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.4130    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    0.6500    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.8541   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.9082   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    0.7351   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.0805   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.3428   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    1.6955   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.9663    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    0.8079    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.4380    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -0.3164    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    0.7976    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -1.3370    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -1.2423   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795   -0.8482    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669   -0.7955    0.5214 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.6909   -0.1558   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465   -0.1380    1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454   -2.1588    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5386    0.4467   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043   -0.5890   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   -0.4201   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034   -2.5614   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   -2.1023    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9572   -0.5834    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191   -2.3540    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -2.0323    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859   -1.0585    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -0.0786   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3628    0.9442    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.6684   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.0843   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888   -0.4871    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    1.2452    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -0.2419    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.9008    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    2.7951    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.8860   -1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.5763   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0467   -0.1997   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    0.2498   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.0050   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.4242   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    2.1797   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.9249   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    2.6351   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.8023    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    2.3739    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.5520    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    1.1458    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -0.8752   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -1.1889    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7099   -2.1714   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.4359   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -1.6439    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769    0.1290    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7787    0.1315   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168   -0.8725   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1143    0.7705   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6934    0.3984    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9576   -0.8440    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0086    0.5981    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1534   -2.1728    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5948   -2.8337    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9449   -2.5535   -0.6366 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
  8  9  1  0
  9 10  2  0
 10 11  1  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  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
M  CHG  1  23   1
M  END
Download

PDB for HMDB0240596 (Oleoylcholine)

HEADER    PROTEIN                                 25-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-NOV-19         0                                  
HETATM    1  C   UNK     0    8662.2478667.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.5828668.509   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.9168667.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.2518668.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8667.5858667.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8668.9208668.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.2568667.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.5888668.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8673.1288668.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8674.4648667.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8675.8008668.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8677.1328667.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8678.4688668.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8679.8048667.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8681.1368668.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8682.4728667.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8683.8048668.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.9098668.509   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8659.5748667.740   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8658.2408668.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8656.9068667.740   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8655.5718668.509   0.000  0.00  0.00           N+1
HETATM   23  C   UNK     0    8654.2338667.736   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8655.5718670.048   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8653.9808669.432   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8660.9098670.048   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    1   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
Download

3D PDB for HMDB0240596 (Oleoylcholine)

COMPND    HMDB0240596
HETATM    1  C1  UNL     1       9.839  -0.527  -0.901  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.555  -1.706  -0.047  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.607  -1.475   1.062  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.218  -1.170   0.691  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.008   0.038  -0.133  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.501   0.226  -0.372  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.802   0.413   0.920  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.289   0.650   0.687  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.193   1.854  -0.132  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.649   1.908  -1.316  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.056   0.735  -1.982  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.589   1.080  -2.227  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.012   1.343  -0.844  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.477   1.695  -0.994  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.131   1.966   0.332  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.083   0.808   1.268  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.739  -0.438   0.800  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.181  -0.316   0.518  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.735   0.798   0.702  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.974  -1.337   0.066  1.00  0.00           O  
HETATM   21  C19 UNL     1      -6.344  -1.242  -0.207  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.179  -0.848   0.971  1.00  0.00           C  
HETATM   23  N1  UNL     1      -8.567  -0.796   0.521  1.00  0.00           N1+
HETATM   24  C21 UNL     1      -8.691  -0.156  -0.773  1.00  0.00           C  
HETATM   25  C22 UNL     1      -9.347  -0.138   1.538  1.00  0.00           C  
HETATM   26  C23 UNL     1      -9.045  -2.159   0.395  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.539   0.447  -0.480  1.00  0.00           H  
HETATM   28  H2  UNL     1       9.504  -0.589  -1.951  1.00  0.00           H  
HETATM   29  H3  UNL     1      10.977  -0.420  -0.994  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.203  -2.561  -0.720  1.00  0.00           H  
HETATM   31  H5  UNL     1      10.510  -2.102   0.428  1.00  0.00           H  
HETATM   32  H6  UNL     1       8.957  -0.583   1.703  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.619  -2.354   1.793  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.743  -2.032   0.099  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.586  -1.058   1.622  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.452  -0.079  -1.178  1.00  0.00           H  
HETATM   37  H11 UNL     1       7.363   0.944   0.366  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.156  -0.668  -0.940  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.416   1.084  -1.061  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.789  -0.487   1.588  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.243   1.245   1.475  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.824  -0.242   0.283  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.839   0.901   1.694  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.619   2.795   0.295  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.621   2.886  -1.873  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.483   0.576  -3.005  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.047  -0.200  -1.418  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.102   0.250  -2.732  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.483   2.005  -2.831  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.152   0.424  -0.256  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.476   2.180  -0.343  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.010   0.925  -1.571  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.516   2.635  -1.582  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.536   2.802   0.808  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.124   2.374   0.159  1.00  0.00           H  
HETATM   56  H30 UNL     1      -1.018   0.552   1.498  1.00  0.00           H  
HETATM   57  H31 UNL     1      -2.508   1.146   2.240  1.00  0.00           H  
HETATM   58  H32 UNL     1      -2.171  -0.875  -0.047  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.643  -1.189   1.631  1.00  0.00           H  
HETATM   60  H34 UNL     1      -6.710  -2.171  -0.662  1.00  0.00           H  
HETATM   61  H35 UNL     1      -6.466  -0.436  -0.975  1.00  0.00           H  
HETATM   62  H36 UNL     1      -7.164  -1.644   1.767  1.00  0.00           H  
HETATM   63  H37 UNL     1      -6.877   0.129   1.356  1.00  0.00           H  
HETATM   64  H38 UNL     1      -9.779   0.132  -0.868  1.00  0.00           H  
HETATM   65  H39 UNL     1      -8.517  -0.873  -1.602  1.00  0.00           H  
HETATM   66  H40 UNL     1      -8.114   0.771  -0.861  1.00  0.00           H  
HETATM   67  H41 UNL     1      -8.693   0.398   2.281  1.00  0.00           H  
HETATM   68  H42 UNL     1      -9.958  -0.844   2.132  1.00  0.00           H  
HETATM   69  H43 UNL     1     -10.009   0.598   1.063  1.00  0.00           H  
HETATM   70  H44 UNL     1     -10.153  -2.173   0.612  1.00  0.00           H  
HETATM   71  H45 UNL     1      -8.595  -2.834   1.149  1.00  0.00           H  
HETATM   72  H46 UNL     1      -8.945  -2.553  -0.637  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   25   26
CONECT   24   64   65   66
CONECT   25   67   68   69
CONECT   26   70   71   72
END
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SMILES for HMDB0240596 (Oleoylcholine)

CCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C
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INCHI for HMDB0240596 (Oleoylcholine)

InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
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Synonyms
ValueSource
(9Z)-OctadecenoylcholineChEBI
Choline (9Z)-octadecenoateChEBI
Choline oleateChEBI
Choline (9Z)-octadecenoic acidGenerator
Choline oleic acidGenerator
OleoylcholineHMDB
Chemical FormulaC23H46NO2
Average Molecular Weight368.625
Monoisotopic Molecular Weight368.352306145
IUPAC Nametrimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium
Traditional Nametrimethyl({2-[(9Z)-octadec-9-enoyloxy]ethyl})azanium
CAS Registry Number127165-03-1
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
InChI KeyPVXGXBXEHLTWOE-SEYXRHQNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentAcyl cholines
Alternative Parents
Substituents
  • Acyl choline
  • Fatty acid ester
  • Fatty acyl
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.39ALOGPS
logP2.79ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity126.1 m³·mol⁻¹ChemAxon
Polarizability48.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+200.40730932474
DeepCCS[M-H]-197.85730932474
DeepCCS[M-2H]-231.16330932474
DeepCCS[M+Na]+207.79430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.74 minutes32390414
Predicted by Siyang on May 30, 202223.0211 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3048.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid381.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid264.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid657.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1052.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid842.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)504.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2519.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid624.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2279.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid630.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid520.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate326.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA250.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OleoylcholineCCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C2792.9Standard polar33892256
OleoylcholineCCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C2303.9Standard non polar33892256
OleoylcholineCCCCCCCC\C=C/CCCCCCCC(=O)OCC[N+](C)(C)C2534.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oleoylcholine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58827254
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59040790
PDB IDNot Available
ChEBI ID133693
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  2. Zarei I, Oppel RC, Borresen EC, Brown RJ, Ryan EP: Modulation of plasma and urine metabolome in colorectal cancer survivors consuming rice bran. Integr Food Nutr Metab. 2019 May;6(3). doi: 10.15761/IFNM.1000252. Epub 2019 Apr 5. [PubMed:31396400 ]