Hmdb loader

Showing metabocard for DG(TXB2/0:0/2:0) (HMDB0296934)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (131)transporters (1) Show 132 proteinsXML
enzymes (131)transporters (1) Show 132 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-19 05:10:32 UTC
Update Date2022-11-30 20:10:08 UTC
HMDB IDHMDB0296934
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(TXB2/0:0/2:0)
DescriptionDG(TXB2/0:0/2:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0296934 (DG(TXB2/0:0/2:0))


  Mrv1652309192107112D          

 34 34  0  0  1  0            999 V2000
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  1  0  0  0
M  END
Download

3D MOL for HMDB0296934 (DG(TXB2/0:0/2:0))

HMDB0296934
     RDKit          3D
DG(TXB2/0:0/2:0)
 76 76  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0296934 (DG(TXB2/0:0/2:0))


  Mrv1652309192107112D          

 34 34  0  0  1  0            999 V2000
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0296934

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@@H](O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O9/c1-3-4-7-10-19(27)13-14-23-21(22(29)15-25(31)34-23)11-8-5-6-9-12-24(30)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-23,25,27-29,31H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5-,14-13+/t19-,20-,21-,22-,23+,25?/m0/s1

> <INCHI_KEY>
LSYCJFUFGJVEMQ-PVDWGXSMSA-N

> <FORMULA>
C25H42O9

> <MOLECULAR_WEIGHT>
486.602

> <EXACT_MASS>
486.282882932

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.98072986954158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.1895672539999986

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.603905526038766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348173163659503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
127.35979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0296934 (DG(TXB2/0:0/2:0))

HMDB0296934
     RDKit          3D
DG(TXB2/0:0/2:0)
 76 76  0  0  0  0  0  0  0  0999 V2000
   -8.4335    1.7733    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.8248    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133   -0.0938   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4955   -1.0176   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1325   -1.8872    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995   -2.8396    0.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6960   -3.6247    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -2.1582   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100   -0.9552   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -0.3815   -0.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5506    0.1296   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    1.4571   -2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    2.3025   -1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    1.9064   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.1954   -0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5249    0.2116   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.6516    0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1204    0.0927    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -1.0255    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.0007    1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    0.0830    2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    0.5477    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.5414    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243   -0.0462    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -0.9109    0.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    1.1988    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.8217   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    1.4986   -1.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6312    2.4018   -1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    0.1444   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115   -0.1008   -0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841   -1.2945   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1639   -1.5058   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -2.1843   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0380    1.3475    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9998    2.7357    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0682    1.8792    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0681    0.2978    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    1.4438    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.5649   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5584   -0.6491   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.4054   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112   -1.6771   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0152   -2.5042    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8645   -1.2374    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -3.5271   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -4.3391    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -2.6731   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.4406    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -1.2208   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    1.6201   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.0530   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.7489   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    2.9832   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.9132    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.1599   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.4995    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.8729    2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.2955    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.9297    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.8947    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.9836    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.3578    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    1.4009    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.9127    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2277   -0.9136    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -1.3419    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.9527   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    1.7588    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    1.6482   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    3.2272   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -0.6289   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5445    0.1521   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   -2.3121   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7919   -0.6083   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660   -1.8725    0.8382 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 17 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  6
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  1
 16 56  1  0
 17 57  1  1
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 30 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
M  END
Download

PDB for HMDB0296934 (DG(TXB2/0:0/2:0))

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
HETATM    1  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END
Download

3D PDB for HMDB0296934 (DG(TXB2/0:0/2:0))

COMPND    HMDB0296934
HETATM    1  C1  UNL     1      -8.434   1.773   1.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.271   0.825   0.762  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.613  -0.094  -0.363  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.495  -1.018  -0.685  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.132  -1.887   0.484  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.000  -2.840   0.144  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.696  -3.625   1.253  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.825  -2.158  -0.413  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.410  -0.955  -0.036  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.197  -0.381  -0.689  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.551   0.130  -1.906  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.296   1.457  -2.122  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.272   2.303  -1.546  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.901   1.906  -1.824  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.338   1.195  -0.603  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.525   0.212  -1.027  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.527   0.652   0.151  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.120   0.093   1.503  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.188  -1.025   1.366  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.017  -1.001   1.875  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.646   0.083   2.641  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.899   0.548   1.894  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.906  -0.541   1.719  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.124  -0.046   0.988  1.00  0.00           C  
HETATM   25  O5  UNL     1       6.007  -0.911   0.813  1.00  0.00           O  
HETATM   26  O6  UNL     1       5.283   1.199   0.551  1.00  0.00           O  
HETATM   27  C21 UNL     1       6.268   1.822  -0.122  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.578   1.499  -1.544  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.631   2.402  -1.916  1.00  0.00           O  
HETATM   30  C23 UNL     1       7.182   0.144  -1.761  1.00  0.00           C  
HETATM   31  O8  UNL     1       8.312  -0.101  -0.958  1.00  0.00           O  
HETATM   32  C24 UNL     1       8.984  -1.294  -1.032  1.00  0.00           C  
HETATM   33  C25 UNL     1      10.164  -1.506  -0.169  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.582  -2.184  -1.834  1.00  0.00           O  
HETATM   35  H1  UNL     1      -9.038   1.348   1.884  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.000   2.736   1.382  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.068   1.879   0.155  1.00  0.00           H  
HETATM   38  H4  UNL     1      -7.068   0.298   1.708  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.394   1.444   0.444  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.776   0.565  -1.268  1.00  0.00           H  
HETATM   41  H7  UNL     1      -8.558  -0.649  -0.174  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.615  -0.405  -1.012  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.811  -1.677  -1.544  1.00  0.00           H  
HETATM   44  H10 UNL     1      -7.015  -2.504   0.749  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.865  -1.237   1.343  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.406  -3.527  -0.625  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.346  -4.339   1.409  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.246  -2.673  -1.194  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.972  -0.441   0.733  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.481  -1.221  -0.827  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.439   1.620  -3.234  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.120   2.053  -2.011  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.261   1.749  -2.714  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.909   2.983  -1.622  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.263   1.913   0.007  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.620   0.160  -2.009  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.218   1.500   0.360  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.799   0.873   2.203  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.094  -0.296   1.943  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.506  -1.930   0.814  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.636  -1.895   1.718  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.055   0.984   2.799  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.987  -0.358   3.613  1.00  0.00           H  
HETATM   64  H30 UNL     1       3.292   1.401   2.480  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.527   0.913   0.901  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.228  -0.914   2.698  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.476  -1.342   1.097  1.00  0.00           H  
HETATM   68  H34 UNL     1       6.080   2.953  -0.051  1.00  0.00           H  
HETATM   69  H35 UNL     1       7.282   1.759   0.430  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.733   1.648  -2.231  1.00  0.00           H  
HETATM   71  H37 UNL     1       7.570   3.227  -1.401  1.00  0.00           H  
HETATM   72  H38 UNL     1       6.425  -0.629  -1.706  1.00  0.00           H  
HETATM   73  H39 UNL     1       7.545   0.152  -2.864  1.00  0.00           H  
HETATM   74  H40 UNL     1      10.789  -2.312  -0.625  1.00  0.00           H  
HETATM   75  H41 UNL     1      10.792  -0.608  -0.133  1.00  0.00           H  
HETATM   76  H42 UNL     1       9.866  -1.873   0.838  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    8   46
CONECT    7   47
CONECT    8    9    9   48
CONECT    9   10   49
CONECT   10   11   17   50
CONECT   11   12
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   57
CONECT   18   19   58   59
CONECT   19   20   20   60
CONECT   20   21   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   68   69
CONECT   28   29   30   70
CONECT   29   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   74   75   76
END
Download

SMILES for HMDB0296934 (DG(TXB2/0:0/2:0))

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@@H](O)COC(C)=O
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INCHI for HMDB0296934 (DG(TXB2/0:0/2:0))

InChI=1S/C25H42O9/c1-3-4-7-10-19(27)13-14-23-21(22(29)15-25(31)34-23)11-8-5-6-9-12-24(30)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-23,25,27-29,31H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5-,14-13+/t19-,20-,21-,22-,23+,25?/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-3-(Acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoic acidGenerator
Chemical FormulaC25H42O9
Average Molecular Weight486.602
Monoisotopic Molecular Weight486.282882932
IUPAC Name(2S)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate
Traditional Name(2S)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@@H](O)COC(C)=O
InChI Identifier
InChI=1S/C25H42O9/c1-3-4-7-10-19(27)13-14-23-21(22(29)15-25(31)34-23)11-8-5-6-9-12-24(30)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-23,25,27-29,31H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5-,14-13+/t19-,20-,21-,22-,23+,25?/m0/s1
InChI KeyLSYCJFUFGJVEMQ-PVDWGXSMSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.48ALOGPS
logP2.19ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.35ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity127.36 m³·mol⁻¹ChemAxon
Polarizability52.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+222.91532859911
AllCCS[M+H-H2O]+221.20132859911
AllCCS[M+Na]+224.92332859911
AllCCS[M+NH4]+224.47832859911
AllCCS[M-H]-216.27832859911
AllCCS[M+Na-2H]-219.14732859911
AllCCS[M+HCOO]-222.45232859911
DeepCCS[M+H]+210.98530932474
DeepCCS[M-H]-208.78930932474
DeepCCS[M-2H]-242.02830932474
DeepCCS[M+Na]+216.89830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 10V, Positive-QTOFsplash10-0pxr-0001900000-60f7153c9231fde7ade32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 20V, Positive-QTOFsplash10-0a4i-9302700000-d1f5b907f3285e33f63c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 40V, Positive-QTOFsplash10-0a4l-9801000000-d56efc138c3dc753b6562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 10V, Negative-QTOFsplash10-0a6r-9000400000-b15f0ca6b506049083b82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 20V, Negative-QTOFsplash10-0a4i-9002000000-3339f368f8e3311bb3f92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(TXB2/0:0/2:0) 40V, Negative-QTOFsplash10-0pvl-7059000000-ed0567092006e78cfa022021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
2. Pancreatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
PNLIP
Uniprot ID:
P16233
Molecular weight:
51156.48
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
6. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
7. Hepatic triacylglycerol lipase
General function:
Involved in catalytic activity
Specific function:
Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:
LIPC
Uniprot ID:
P11150
Molecular weight:
55914.1
Enzyme Details
8. Lysosomal acid lipase/cholesteryl ester hydrolase
General function:
Involved in lipid metabolic process
Specific function:
Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:
LIPA
Uniprot ID:
P38571
Molecular weight:
45418.71
Enzyme Details
9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
10. Inactive pancreatic lipase-related protein 1
General function:
Involved in catalytic activity
Specific function:
May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:
PNLIPRP1
Uniprot ID:
P54315
Molecular weight:
Not Available

Transporters

Enzyme Details
1. Long-chain fatty acid transport protein 1
General function:
Lipid transport and metabolism
Specific function:
Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:
SLC27A1
Uniprot ID:
Q6PCB7
Molecular weight:
71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters