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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 13:51:43 UTC

Update Date

2022-11-30 19:03:55 UTC

HMDB ID

HMDB0011143

Secondary Accession Numbers

HMDB11143

Metabolite Identification

Common Name

MG(O-18:0/0:0/0:0)

Description

MG(O-18:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(O-18:0/0:0/0:0) is made up of one octadecyl(R1).

Structure

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

HMDB0011143
     RDKit          3D
MG(O-18:0/0:0/0:0)
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.9492   -0.6362   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -1.4746   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228   -0.7863    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -1.5606    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -1.7015   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.3478   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.4211   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.1553   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.5598    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.8563    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    1.4399    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.6701    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.6754    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.0871    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    2.0814    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.3306    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    1.4132    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    0.6695    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.6679   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.2215   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833   -1.2151   -1.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2263   -2.0205   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.5472   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -2.8670   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2043   -1.0505   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313    0.4038   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8259   -0.5712   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -2.5019   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.5215   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2380    0.2511   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269   -0.7896    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -2.5848    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -1.1244    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.3039   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.2627    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    0.1734   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.2793    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.8989   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.6108   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.0662   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -2.2471   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5346    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2134    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8318   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.4896    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.3392    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    2.5039    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.2295    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.3667    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.1549    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.1283    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.7191    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.5662    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.1537    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.7377   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.2628    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.8305    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.5066    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.0477   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    1.3302    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -0.2612    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    0.8056   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    0.4733   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -1.3923   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -1.5171   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.5238   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.8343   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -3.3552   -1.8438 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  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
M  END

  Mrv0541 02241201202D          

 25 24  0  0  1  0            999 V2000
   20.2709   -6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5958   -7.0712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9207   -6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   -7.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2456   -7.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0690   -7.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836   -7.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6719   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3864   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1009   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2443   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9588   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1022   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8166   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011143

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC

> <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/t21-/m0/s1

> <INCHI_KEY>
OGBUMNBNEWYMNJ-NRFANRHFSA-N

> <FORMULA>
C21H44O3

> <MOLECULAR_WEIGHT>
344.5723

> <EXACT_MASS>
344.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94805520964946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
1-O-octadecyl-sn-glycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011143
     RDKit          3D
MG(O-18:0/0:0/0:0)
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.9492   -0.6362   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -1.4746   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228   -0.7863    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -1.5606    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -1.7015   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.3478   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.4211   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.1553   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.5598    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.8563    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    1.4399    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.6701    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.6754    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.0871    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    2.0814    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.3306    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    1.4132    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    0.6695    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.6679   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.2215   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833   -1.2151   -1.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2263   -2.0205   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.5472   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -2.8670   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2043   -1.0505   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313    0.4038   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8259   -0.5712   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -2.5019   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.5215   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2380    0.2511   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269   -0.7896    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -2.5848    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -1.1244    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.3039   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.2627    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    0.1734   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.2793    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.8989   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.6108   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.0662   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -2.2471   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5346    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2134    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8318   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.4896    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.3392    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    2.5039    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.2295    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.3667    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.1549    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.1283    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.7191    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.5662    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.1537    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.7377   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.2628    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.8305    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.5066    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.0477   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    1.3302    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -0.2612    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    0.8056   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    0.4733   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -1.3923   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -1.5171   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.5238   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.8343   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -3.3552   -1.8438 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  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      37.839 -12.472   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.579 -13.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.319 -12.472   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      39.099 -13.200   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      34.058 -13.200   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      35.595 -14.655   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      37.676 -14.710   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      10.052 -13.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.386 -12.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.720 -13.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.053 -12.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.387 -13.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.721 -12.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.054 -13.200   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.388 -12.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.722 -13.200   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.055 -12.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.389 -13.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.723 -12.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.056 -13.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.390 -12.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.724 -13.200   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.057 -12.430   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.391 -13.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.725 -12.430   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   25                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0011143
HETATM    1  C1  UNL     1      -8.949  -0.636  -1.953  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.872  -1.475  -1.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.523  -0.786   0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.460  -1.561   0.770  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.186  -1.701  -0.033  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.605  -0.348  -0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.349  -0.421  -1.156  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.233  -1.155  -0.480  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.811  -0.560   0.830  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.334   0.856   0.643  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.912   1.440   1.974  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.202   0.670   2.616  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.398   0.675   1.711  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.876   2.087   1.444  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.070   2.081   0.540  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.244   1.331   1.090  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.362   1.413   0.073  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.586   0.670   0.571  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.643   0.668  -0.240  1.00  0.00           O  
HETATM   20  C19 UNL     1       7.683   0.221  -1.487  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.383  -1.215  -1.781  1.00  0.00           C  
HETATM   22  O2  UNL     1       8.226  -2.020  -1.028  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.933  -1.547  -1.671  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.769  -2.867  -2.139  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.204  -1.050  -2.935  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.531   0.404  -2.052  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.826  -0.571  -1.281  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.252  -2.502  -1.095  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.993  -1.522  -1.934  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.238   0.251  -0.173  1.00  0.00           H  
HETATM   31  H7  UNL     1      -8.427  -0.790   0.671  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.854  -2.585   0.920  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.285  -1.124   1.764  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.412  -2.304  -0.908  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.472  -2.263   0.606  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.368   0.173  -0.993  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.447   0.279   0.516  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.487  -0.899  -2.157  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.008   0.611  -1.370  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.337  -1.066  -1.165  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.415  -2.247  -0.406  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.624  -0.535   1.579  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.018  -1.213   1.248  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.497   0.832  -0.084  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.154   1.490   0.256  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.808   1.339   2.650  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.688   2.504   1.924  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.490   1.229   3.538  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.079  -0.367   2.848  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.224   0.155   2.232  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.226   0.128   0.765  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.100   2.719   0.967  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.116   2.566   2.414  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.398   3.154   0.433  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.811   1.738  -0.465  1.00  0.00           H  
HETATM   56  H32 UNL     1       4.043   0.263   1.263  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.539   1.831   2.050  1.00  0.00           H  
HETATM   58  H34 UNL     1       5.638   2.507   0.020  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.968   1.048  -0.883  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.912   1.330   1.478  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.304  -0.261   1.095  1.00  0.00           H  
HETATM   62  H38 UNL     1       7.040   0.806  -2.215  1.00  0.00           H  
HETATM   63  H39 UNL     1       8.731   0.473  -1.892  1.00  0.00           H  
HETATM   64  H40 UNL     1       7.669  -1.392  -2.893  1.00  0.00           H  
HETATM   65  H41 UNL     1       8.519  -1.517  -0.252  1.00  0.00           H  
HETATM   66  H42 UNL     1       5.599  -1.524  -0.628  1.00  0.00           H  
HETATM   67  H43 UNL     1       5.366  -0.834  -2.310  1.00  0.00           H  
HETATM   68  H44 UNL     1       6.587  -3.355  -1.844  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

HMDB0011143
     RDKit          3D
MG(O-18:0/0:0/0:0)
 68 67  0  0  0  0  0  0  0  0999 V2000
   -8.9492   -0.6362   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723   -1.4746   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5228   -0.7863    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600   -1.5606    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -1.7015   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -0.3478   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.4211   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.1553   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.5598    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.8563    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    1.4399    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.6701    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.6754    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    2.0871    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    2.0814    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.3306    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    1.4132    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    0.6695    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.6679   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    0.2215   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3833   -1.2151   -1.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2263   -2.0205   -1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.5472   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -2.8670   -2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2043   -1.0505   -2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5313    0.4038   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8259   -0.5712   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2519   -2.5019   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.5215   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2380    0.2511   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269   -0.7896    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -2.5848    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -1.1244    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.3039   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720   -2.2627    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    0.1734   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    0.2793    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.8989   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.6108   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.0662   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149   -2.2471   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5346    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.2134    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.8318   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.4896    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    1.3392    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    2.5039    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.2295    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -0.3667    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.1549    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.1283    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    2.7191    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    2.5662    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.1537    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.7377   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.2628    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.8305    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.5066    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    1.0477   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    1.3302    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -0.2612    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396    0.8056   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    0.4733   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -1.3923   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5185   -1.5171   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985   -1.5238   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -0.8343   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873   -3.3552   -1.8438 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  6
 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
(S)-1-O-Octadecylglycerol	ChEBI
(S)-3-(Octadecyloxy)-1,2-propanediol	ChEBI
(S)-Batyl alcohol	ChEBI
(S)-Octadecylglycerol	ChEBI
Batyl alcohol	ChEBI
LysoMG(18:0E)	ChEBI
LysoMG(O-18:0)	ChEBI
MAG(O-18:0/0:0/0:0)	ChEBI
MG(18:0E/0:0/0:0)	ChEBI
(2S)-3-Octadecoxypropane-1,2-diol	HMDB
1-Octadecyl-sn-glycerol	HMDB

Chemical Formula

C₂₁H₄₄O₃

Average Molecular Weight

344.5723

Monoisotopic Molecular Weight

344.329045274

IUPAC Name

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

Traditional Name

1-O-octadecyl-sn-glycerol

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC

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/t21-/m0/s1

InChI Key

OGBUMNBNEWYMNJ-NRFANRHFSA-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

1-O-alkyl-sn-glycerol (CHEBI:74001 )
batilol (CHEBI:74001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011143)

Source

Endogenous

Endogenous (HMDB: HMDB0011143)

Animal

Animal (HMDB: HMDB0011143)

Exogenous

Food

Food (HMDB: HMDB0011143)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0011143)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0011143)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0011143)

Lipid metabolism pathway (HMDB: HMDB0011143)

Cellular process

Cell signaling (HMDB: HMDB0011143)

Biochemical process

Lipid transport (HMDB: HMDB0011143)

Role

Biological role

Energy source (HMDB: HMDB0011143)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011143)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
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	46.95 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]+	190.476	31661259
DarkChem	[M-H]-	188.029	31661259
DeepCCS	[M+H]+	181.702	30932474
DeepCCS	[M-H]-	179.344	30932474
DeepCCS	[M-2H]-	212.585	30932474
DeepCCS	[M+Na]+	187.795	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
MG(O-18:0/0:0/0:0)	[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC	3274.6	Standard polar	33892256
MG(O-18:0/0:0/0:0)	[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC	2517.4	Standard non polar	33892256
MG(O-18:0/0:0/0:0)	[H][C@](O)(CO)COCCCCCCCCCCCCCCCCCC	2640.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(O-18:0/0:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCOC[C@H](CO)O[Si](C)(C)C	2654.8	Semi standard non polar	33892256
MG(O-18:0/0:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](C)(C)C	2684.8	Semi standard non polar	33892256
MG(O-18:0/0:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2699.7	Semi standard non polar	33892256
MG(O-18:0/0:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOC[C@H](CO)O[Si](C)(C)C(C)(C)C	2915.6	Semi standard non polar	33892256
MG(O-18:0/0:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](C)(C)C(C)(C)C	2920.7	Semi standard non polar	33892256
MG(O-18:0/0:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3205.9	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 - MG(O-18:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9332000000-816d992a4585fb495ecb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(O-18:0/0:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-0pi0-4490200000-317ff53123b23e43bb8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(O-18:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(O-18:0/0:0/0:0) 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 - MG(O-18:0/0:0/0:0) 10V, Positive-QTOF	splash10-0002-1029000000-f45dd58347d3798eed4e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 20V, Positive-QTOF	splash10-0fb9-9486000000-48fa0475e0adce8d7a68	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0zi3-9560000000-eb596cfd1c06b7f97023	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 10V, Negative-QTOF	splash10-0006-1019000000-4cf48610ee70a052456d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 20V, Negative-QTOF	splash10-0296-9078000000-3b06bb81b0e124469afd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 40V, Negative-QTOF	splash10-0abc-9040000000-8e0e6eb9bcea0d2f2f19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 10V, Positive-QTOF	splash10-004i-9023000000-6fdbc4f6baf48c555af5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 20V, Positive-QTOF	splash10-056r-9021000000-7ce1ed46f0d182d2c6be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 40V, Positive-QTOF	splash10-0a6r-9000000000-520904587a2ebdb09a86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 10V, Negative-QTOF	splash10-0006-9038000000-cbf3a2c85bd3f1a9ffb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 20V, Negative-QTOF	splash10-05tf-9041000000-37e13bdb772a8e89c86a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(O-18:0/0:0/0:0) 40V, Negative-QTOF	splash10-0aou-9150000000-38dd22397e646252e1b6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027918

KNApSAcK ID

Not Available

Chemspider ID

9036166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10860876

PDB ID

Not Available

ChEBI ID

74001

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hostetler KY, Hammond JL, Kini GD, Hostetler SE, Beadle JR, Aldern KA, Chou TC, Richman DD, Mellors JW: In vitro anti-HIV-1 activity of sn-2-substituted 1-O-octadecyl-sn-glycero-3-phosphonoformate analogues and synergy with zidovudine. Antivir Chem Chemother. 2000 May;11(3):213-9. [PubMed:10901292 ]
Herrmann HO, Hintze U, Gercken G: Ether lipid synthesis from enantiomeric medium-chain and long-chain O-alkyl-sn-glycerols in Leishmania donovani promastigotes. Mol Biochem Parasitol. 1981 Sep;3(5):319-25. [PubMed:7300856 ]
Das AK, Holmes RD, Wilson GN, Hajra AK: Dietary ether lipid incorporation into tissue plasmalogens of humans and rodents. Lipids. 1992 Jun;27(6):401-5. [PubMed:1630273 ]
Meusel D, Weber N, Mukherjee KD: Stereoselectivity of lipases: esterification reactions of octadecylglycerol. Chem Phys Lipids. 1992 Apr;61(2):193-8. [PubMed:1511492 ]
Cheng L, Hostetler KY, Gardner MF, Avila CP Jr, Bergeron-Lynn G, Keefe KS, Wiley CA, Freeman WR: Intravitreal toxicology in rabbits of two preparations of 1-O-octadecyl-sn-glycerol-3-phosphonoformate, a sustained-delivery anti-CMV drug. Invest Ophthalmol Vis Sci. 1999 Jun;40(7):1487-95. [PubMed:10359331 ]
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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Monoglyceride lipase

General function:: Lipid transport and metabolism
Specific function:: Converts monoacylglycerides to free fatty acids and glycerol. Hydrolyzes the endocannabinoid 2-arachidonoylglycerol, and thereby contributes to the regulation of endocannabinoid signaling, nociperception and perception of pain (By similarity). Regulates the levels of fatty acids that serve as signaling molecules and promote cancer cell migration, invasion and tumor growth.
Gene Name:: MGLL
Uniprot ID:: Q99685
Molecular weight:: Not Available

Showing metabocard for MG(O-18:0/0:0/0:0) (HMDB0011143)

MOL for HMDB0011143 (MG(O-18:0/0:0/0:0))

3D MOL for HMDB0011143 (MG(O-18:0/0:0/0:0))

3D SDF for HMDB0011143 (MG(O-18:0/0:0/0:0))

3D-SDF for HMDB0011143 (MG(O-18:0/0:0/0:0))

PDB for HMDB0011143 (MG(O-18:0/0:0/0:0))

3D PDB for HMDB0011143 (MG(O-18:0/0:0/0:0))

SMILES for HMDB0011143 (MG(O-18:0/0:0/0:0))

INCHI for HMDB0011143 (MG(O-18:0/0:0/0:0))

Structure for HMDB0011143 (MG(O-18:0/0:0/0:0))

3D Structure for HMDB0011143 (MG(O-18:0/0:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes