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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:41 UTC

Update Date

2021-09-26 22:59:24 UTC

HMDB ID

HMDB0248884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Batyl alcohol

Description

batilol, also known as batyl alcohol, belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol. Based on a literature review very few articles have been published on batilol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Batyl alcohol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Batyl alcohol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0248884
     RDKit          3D
Batyl alcohol
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4451   -0.7943   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    0.0310    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    0.1538    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.7401    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    0.0631   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.2756   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.4919    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.8683    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.5862    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.9486    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.5141   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.9763   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.5075   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.9187   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.3179   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.7013   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.2506   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883    0.6072   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    0.1381   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689    0.2556    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377   -0.3804    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -1.6991    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3414   -0.2976    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4853   -0.9337    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.1964   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -1.2713   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809   -1.6549   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -0.3480    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    1.0847    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    0.8418    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -0.8708    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    1.7569    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.0701    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -0.0411   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    0.7365   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9502    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.7264   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.3386    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.6256    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.2328   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.3137    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.0105    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.1943   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.6130    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.0730    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.9952   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.5837   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    2.0817   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    0.5621    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.8431   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.6187   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.5680   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    2.0268   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    0.7434    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.7734   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    0.3317    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.8279   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.8756   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.6380   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502    1.7583   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566    0.3579   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -0.4472    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887    1.2426    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0654    0.1355    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5630   -1.8322   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4537    0.7851    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4586   -0.7381    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4129   -0.9851    3.5726 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  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 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
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
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 13 50  1  0
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 15 54  1  0
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 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
M  END


  Mrv1533004161522082D          

 24 23  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  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
 17 18  1  0  0  0  0
 18 19  1  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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

> <INCHI_KEY>
OGBUMNBNEWYMNJ-UHFFFAOYSA-N

> <FORMULA>
C21H44O3

> <MOLECULAR_WEIGHT>
344.58

> <EXACT_MASS>
344.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.0774208190716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(octadecyloxy)propane-1,2-diol

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
6.3519728056666676

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565284452956789

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641531719241463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968192564799466

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
103.55489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248884
     RDKit          3D
Batyl alcohol
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4451   -0.7943   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    0.0310    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    0.1538    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.7401    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    0.0631   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.2756   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.4919    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.8683    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.5862    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.9486    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.5141   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.9763   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.5075   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.9187   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.3179   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.7013   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.2506   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883    0.6072   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    0.1381   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689    0.2556    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377   -0.3804    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -1.6991    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3414   -0.2976    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4853   -0.9337    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.1964   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -1.2713   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809   -1.6549   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -0.3480    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    1.0847    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    0.8418    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -0.8708    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    1.7569    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.0701    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -0.0411   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    0.7365   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9502    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.7264   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.3386    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.6256    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.2328   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.3137    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.0105    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.1943   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.6130    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.0730    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.9952   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.5837   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    2.0817   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    0.5621    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.8431   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.6187   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.5680   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    2.0268   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    0.7434    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.7734   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    0.3317    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.8279   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.8756   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.6380   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502    1.7583   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566    0.3579   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -0.4472    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887    1.2426    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0654    0.1355    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5630   -1.8322   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4537    0.7851    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4586   -0.7381    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4129   -0.9851    3.5726 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  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 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
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 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
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      45.773  14.107   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0248884
HETATM    1  C1  UNL     1       9.445  -0.794  -0.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.362   0.031   0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.060   0.154   1.511  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.908   0.740   0.808  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.325   0.063  -0.363  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.751  -1.276  -0.140  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.673  -1.492   0.814  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.358  -0.868   0.727  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.185   0.586   0.795  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.717   0.949   0.743  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.007   0.514  -0.508  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.473   0.976  -0.437  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.100   0.508  -1.707  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.544   0.919  -1.751  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.284   0.318  -0.609  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.768   0.701  -0.627  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.442   0.251  -1.857  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.888   0.607  -1.956  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.803   0.138  -1.132  1.00  0.00           O  
HETATM   20  C19 UNL     1      -7.869   0.256   0.189  1.00  0.00           C  
HETATM   21  C20 UNL     1      -9.238  -0.380   0.606  1.00  0.00           C  
HETATM   22  O2  UNL     1      -9.189  -1.699   0.187  1.00  0.00           O  
HETATM   23  C21 UNL     1      -9.341  -0.298   2.113  1.00  0.00           C  
HETATM   24  O3  UNL     1     -10.485  -0.934   2.574  1.00  0.00           O  
HETATM   25  H1  UNL     1       9.469  -0.196  -1.358  1.00  0.00           H  
HETATM   26  H2  UNL     1      10.487  -1.271  -0.404  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.781  -1.655  -0.492  1.00  0.00           H  
HETATM   28  H4  UNL     1      10.111  -0.348   1.551  1.00  0.00           H  
HETATM   29  H5  UNL     1       9.672   1.085   0.501  1.00  0.00           H  
HETATM   30  H6  UNL     1       8.289   0.842   2.396  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.819  -0.871   1.931  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.267   1.757   0.422  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.107   1.070   1.542  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.178  -0.041  -1.122  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.636   0.737  -0.904  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.606  -1.950   0.197  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.533  -1.726  -1.168  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.105  -1.339   1.848  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.491  -2.626   0.832  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.813  -1.233  -0.211  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.697  -1.314   1.538  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.532   1.010   1.791  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.644   1.194  -0.011  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.181   0.613   1.659  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.648   2.073   0.787  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.409   0.995  -1.419  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.032  -0.584  -0.582  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.423   2.082  -0.386  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.916   0.562   0.473  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.537   0.843  -2.604  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.100  -0.619  -1.774  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.930   0.568  -2.742  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.563   2.027  -1.679  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.887   0.743   0.340  1.00  0.00           H  
HETATM   55  H31 UNL     1      -3.157  -0.773  -0.612  1.00  0.00           H  
HETATM   56  H32 UNL     1      -5.162   0.332   0.318  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.832   1.828  -0.554  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.296  -0.876  -1.931  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.962   0.638  -2.793  1.00  0.00           H  
HETATM   60  H36 UNL     1      -6.950   1.758  -2.018  1.00  0.00           H  
HETATM   61  H37 UNL     1      -7.257   0.358  -3.025  1.00  0.00           H  
HETATM   62  H38 UNL     1      -7.161  -0.447   0.729  1.00  0.00           H  
HETATM   63  H39 UNL     1      -7.789   1.243   0.644  1.00  0.00           H  
HETATM   64  H40 UNL     1     -10.065   0.136   0.101  1.00  0.00           H  
HETATM   65  H41 UNL     1      -9.563  -1.832  -0.719  1.00  0.00           H  
HETATM   66  H42 UNL     1      -9.454   0.785   2.375  1.00  0.00           H  
HETATM   67  H43 UNL     1      -8.459  -0.738   2.590  1.00  0.00           H  
HETATM   68  H44 UNL     1     -10.413  -0.985   3.573  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   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   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   60   61
CONECT   19   20
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   66   67
CONECT   24   68
END

HMDB0248884
     RDKit          3D
Batyl alcohol
 68 67  0  0  0  0  0  0  0  0999 V2000
    9.4451   -0.7943   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619    0.0310    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    0.1538    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.7401    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3252    0.0631   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.2756   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.4919    0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.8683    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.5862    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.9486    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.5141   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.9763   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    0.5075   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.9187   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.3179   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678    0.7013   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    0.2506   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883    0.6072   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    0.1381   -1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689    0.2556    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2377   -0.3804    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -1.6991    0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3414   -0.2976    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4853   -0.9337    2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689   -0.1964   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -1.2713   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809   -1.6549   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110   -0.3480    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6723    1.0847    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    0.8418    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -0.8708    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    1.7569    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.0701    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -0.0411   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    0.7365   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -1.9502    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -1.7264   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -1.3386    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.6256    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126   -1.2328   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.3137    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.0105    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.1943   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.6130    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    2.0730    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.9952   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.5837   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    2.0817   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    0.5621    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.8431   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.6187   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    0.5680   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    2.0268   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    0.7434    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.7734   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    0.3317    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.8279   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.8756   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    0.6380   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502    1.7583   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566    0.3579   -3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -0.4472    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887    1.2426    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0654    0.1355    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5630   -1.8322   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4537    0.7851    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4586   -0.7381    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4129   -0.9851    3.5726 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  1  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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 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
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 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
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-O-Octadecylglycerol	ChEBI
Batilolum	ChEBI
Batyl alcohol	ChEBI
C18:0 Glyceryl 1-ethe	ChEBI
Glycerine 1-monostearyl ether	ChEBI
Glycerol octadecyl ether	ChEBI
Monooctadecyl ether OF glycerol	ChEBI
Stearyl monoglyceride	ChEBI
Batyl alcohol, (R)-isomer	MeSH
Batyl alcohol, (DL)-isomer	MeSH
3-Octadecyloxy-propane-1,2-diol	MeSH
Batyl alcohol, (S)-isomer	MeSH
Glyceryl 1-octadecyl ether	MeSH

Chemical Formula

C₂₁H₄₄O₃

Average Molecular Weight

344.58

Monoisotopic Molecular Weight

344.329045277

IUPAC Name

3-(octadecyloxy)propane-1,2-diol

Traditional Name

batyl alcohol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCOCC(O)CO

InChI Identifier

InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

InChI Key

OGBUMNBNEWYMNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

Monoalkylglycerols

Alternative Parents

Substituents

Monoalkylglycerol
1-o-alkylglycerol
Glycerol ether
Secondary alcohol
1,2-diol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylglycerol (CHEBI:34117 )
Fatty ethers (C13858 )
Monoalkylglycerols (C13858 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	7.21	ALOGPS
logP	6.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	103.55 m³·mol⁻¹	ChemAxon
Polarizability	47.08 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]+	187.014	30932474
DeepCCS	[M-H]-	183.264	30932474
DeepCCS	[M-2H]-	219.764	30932474
DeepCCS	[M+Na]+	195.829	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.7	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Batyl alcohol	CCCCCCCCCCCCCCCCCCOCC(O)CO	3166.3	Standard polar	33892256
Batyl alcohol	CCCCCCCCCCCCCCCCCCOCC(O)CO	2482.4	Standard non polar	33892256
Batyl alcohol	CCCCCCCCCCCCCCCCCCOCC(O)CO	2608.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9121000000-f91f99f8af036ea2ad22	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Batyl alcohol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Batyl alcohol 10V, Positive-QTOF	splash10-0002-1029000000-0651d91edac58646073c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 20V, Positive-QTOF	splash10-0fb9-9486000000-802c2236c345bb5f9e5b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 40V, Positive-QTOF	splash10-0kdi-9560000000-eb1c1023fe67c5c0a266	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 10V, Negative-QTOF	splash10-0006-2019000000-a55f9b3c2eda3d9aa889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 20V, Negative-QTOF	splash10-0296-9077000000-8cdc41c0dc0f0fc21ca8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 40V, Negative-QTOF	splash10-0pi3-9040000000-c4c5718138eb46a77af1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 10V, Positive-QTOF	splash10-004i-9013000000-a5488b2590f268e67c3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 20V, Positive-QTOF	splash10-0a6r-9011000000-71037416f0495048e64f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 40V, Positive-QTOF	splash10-0a4l-9000000000-d8a46d24f33c325ec437	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 10V, Negative-QTOF	splash10-052f-9023000000-012bc7634aa9e7a35076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 20V, Negative-QTOF	splash10-066u-9051000000-d2c57e1aee575c8453d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batyl alcohol 40V, Negative-QTOF	splash10-0a4l-9010000000-6c992973070944a83649	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00031623

Chemspider ID

3553

KEGG Compound ID

C13858

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1241671

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Batyl alcohol (HMDB0248884)

MOL for HMDB0248884 (Batyl alcohol)

3D MOL for HMDB0248884 (Batyl alcohol)

3D SDF for HMDB0248884 (Batyl alcohol)

3D-SDF for HMDB0248884 (Batyl alcohol)

PDB for HMDB0248884 (Batyl alcohol)

3D PDB for HMDB0248884 (Batyl alcohol)

SMILES for HMDB0248884 (Batyl alcohol)

INCHI for HMDB0248884 (Batyl alcohol)

Structure for HMDB0248884 (Batyl alcohol)

3D Structure for HMDB0248884 (Batyl alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra