Showing metabocard for MG(18:3(6Z,9Z,12Z)/0:0/0:0) (MMDBc0000795)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 21:51:59 UTC
Update Date2024-04-30 19:33:43 UTC
Metabolite IDMMDBc0000795
Metabolite Identification
Common NameMG(18:3(6Z,9Z,12Z)/0:0/0:0)
DescriptionMG(18:3(6Z,9Z,12Z)/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9213a7adf8>


  Mrv0541 02241201452D          

 26 25  0  0  1  0            999 V2000
   23.4645   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7895   -5.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1142   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1398   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4391   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3325   -5.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3072   -5.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2938   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7229   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1520   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5810   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2955   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0100   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.1140    0.0000 O   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  6  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9213a7adf8>

HMDB0011569
     RDKit          3D
MG(18:3(6Z,9Z,12Z)/0:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.7665   -3.7380   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -2.3328   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355   -1.3301   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.0586   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1424   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.4918   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    2.2269    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.8618    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    1.7069    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.7906    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    2.1056    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.9258    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.1663    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.4214    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.7083   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.6225   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.4893    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.4054   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.1663   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    0.0129    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -0.9647    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -2.3622    0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0199   -2.5835   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988   -3.2828    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389   -3.0899    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -4.4714   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7667   -3.7466   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -3.9196   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526   -2.3866   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -2.1243   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349   -1.5723    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1074   -1.3917   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    0.3508   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648    0.7549   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.5541   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -0.2995    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    1.8433   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    3.2340   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    0.9731    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.6839    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.4544    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.6222    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0145    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.9989    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.0802    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.2621    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.3304    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    2.3204    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    3.6954   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    2.8082   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.6572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.8326   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.1456    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.4291    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -0.7418   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -0.9629    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.7420    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -2.6607   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -4.3409    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568   -3.0553   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -3.6470    1.9482 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  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
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  1
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9213a7adf8>


  Mrv0541 02241201452D          

 26 25  0  0  1  0            999 V2000
   23.4645   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7895   -5.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1142   -4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1398   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4391   -5.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3325   -5.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3072   -5.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2921   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2938   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0083   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7229   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1520   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5810   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2955   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0100   -5.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7245   -4.1140    0.0000 O   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  6  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000795

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1

> <INCHI_KEY>
XQBHBEXBUZDCRY-FFXVNFNPSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.5081

> <EXACT_MASS>
352.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.247419920972085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.885412239666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765316588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369722915

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
106.65929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9213a7adf8>

HMDB0011569
     RDKit          3D
MG(18:3(6Z,9Z,12Z)/0:0/0:0)
 61 60  0  0  0  0  0  0  0  0999 V2000
   -6.7665   -3.7380   -1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -2.3328   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0355   -1.3301   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.0586   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0972    0.1424   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    1.4918   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    2.2269    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.8618    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    1.7069    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.7906    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    2.1056    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.9258    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.1663    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.4214    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.7083   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.6225   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.4893    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    0.4054   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.1663   -1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    0.0129    0.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943   -0.9647    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -2.3622    0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0199   -2.5835   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988   -3.2828    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389   -3.0899    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -4.4714   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7667   -3.7466   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7735   -3.9196   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526   -2.3866   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -2.1243   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349   -1.5723    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1074   -1.3917   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    0.3508   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648    0.7549   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.5541   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -0.2995    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    1.8433   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    3.2340   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9251    0.9731    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    2.6839    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864    1.4544    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.6222    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    2.0145    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.9989    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.0802    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.2621    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.3304    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    2.3204    1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    3.6954   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    2.8082   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.6572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.8326   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    1.1456    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    2.4291    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598   -0.7418   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0917   -0.9629    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -2.7420    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -2.6607   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -4.3409    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568   -3.0553   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -3.6470    1.9482 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  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
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  1
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
M  END
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PDB for #<Metabolite:0x00007f9213a7adf8>

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      43.800  -9.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.540  -9.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.280  -9.262   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.061  -9.990   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.020  -9.990   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.687 -11.054   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      43.507 -11.109   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      16.011  -9.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.345  -9.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.679  -9.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.013  -9.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.347  -9.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.680  -9.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.014  -9.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.348  -9.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.682  -9.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.016  -9.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.349  -9.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.683  -9.990   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.017  -9.990   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.351  -9.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.685  -9.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.018  -9.220   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.352  -9.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.686  -9.220   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      38.686  -7.679   0.000  0.00  0.00           O+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   26    5                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END
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3D PDB for #<Metabolite:0x00007f9213a7adf8>

COMPND    HMDB0011569
HETATM    1  C1  UNL     1      -6.767  -3.738  -1.375  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.183  -2.333  -1.618  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.036  -1.330  -0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.518   0.059  -1.152  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.097   0.142  -0.600  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.534   1.492  -0.771  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.152   2.227   0.237  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.218   1.862   1.600  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.137   1.707   2.517  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.857   1.791   2.421  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.217   2.106   1.131  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.292   0.926   0.895  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.991   1.166   0.796  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.707   2.421   0.879  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.439   2.708  -0.408  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.416   1.623  -0.717  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.434   1.489   0.387  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.389   0.405  -0.013  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.206  -0.166  -1.106  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.446   0.013   0.752  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.394  -0.965   0.508  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.909  -2.362   0.362  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.020  -2.583  -0.669  1.00  0.00           O  
HETATM   24  C21 UNL     1       8.099  -3.283   0.118  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.039  -3.090   1.154  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.084  -4.471  -1.858  1.00  0.00           H  
HETATM   27  H2  UNL     1      -7.767  -3.747  -1.814  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.773  -3.920  -0.278  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.153  -2.387  -1.184  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.189  -2.124  -2.705  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.035  -1.572   0.183  1.00  0.00           H  
HETATM   32  H7  UNL     1      -8.107  -1.392  -1.206  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.492   0.351  -2.202  1.00  0.00           H  
HETATM   34  H9  UNL     1      -7.165   0.755  -0.546  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.444  -0.554  -1.236  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.084  -0.300   0.379  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.454   1.843  -1.820  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.775   3.234  -0.063  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.925   0.973   1.794  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.897   2.684   2.104  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.486   1.454   3.577  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.219   1.622   3.325  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.897   2.014   0.257  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.623   2.999   1.128  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.695  -0.080   0.812  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.614   0.262   0.635  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.158   3.330   1.151  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.456   2.320   1.733  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.958   3.695  -0.369  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.693   2.808  -1.243  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.853   0.657  -0.846  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.942   1.833  -1.696  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.958   1.146   1.345  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.940   2.429   0.611  1.00  0.00           H  
HETATM   55  H30 UNL     1       8.060  -0.742  -0.355  1.00  0.00           H  
HETATM   56  H31 UNL     1       8.092  -0.963   1.398  1.00  0.00           H  
HETATM   57  H32 UNL     1       6.454  -2.742   1.325  1.00  0.00           H  
HETATM   58  H33 UNL     1       6.457  -2.661  -1.555  1.00  0.00           H  
HETATM   59  H34 UNL     1       7.819  -4.341   0.144  1.00  0.00           H  
HETATM   60  H35 UNL     1       8.557  -3.055  -0.865  1.00  0.00           H  
HETATM   61  H36 UNL     1       8.772  -3.647   1.948  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   13   45
CONECT   13   14   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   55   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59   60
CONECT   25   61
END
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SMILES for #<Metabolite:0x00007f9213a7adf8>

[H][C@](O)(CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
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INCHI for #<Metabolite:0x00007f9213a7adf8>

InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1
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Synonyms
ValueSource
GlycerolipidHMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-sn-glycerolHMDB
Glycerolipid(18:3(6Z,9Z,12Z)/0:0/0:0)HMDB
MG(18:3/0:0/0:0)HMDB
MAG(18:3/0:0/0:0)HMDB
Molecular FormulaC21H36O4
Average Mass352.5081
Monoisotopic Mass352.26135964
IUPAC Name(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2S)-2,3-dihydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1
InChI KeyXQBHBEXBUZDCRY-FFXVNFNPSA-N