Hmdb loader

Showing metabocard for DG(i-22:0/0:0/LTE4) (HMDB0300456)

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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 Date2021-09-20 07:01:49 UTC
Update Date2022-11-30 20:11:39 UTC
HMDB IDHMDB0300456
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(i-22:0/0:0/LTE4)
DescriptionDG(i-22:0/0:0/LTE4) 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 HMDB0300456 (DG(i-22:0/0:0/LTE4))


  Mrv1652309202109022D          

 58 57  0  0  1  0            999 V2000
   17.8053  -24.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1689  -23.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3052  -23.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3960  -24.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7596  -23.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9868  -24.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3503  -23.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5775  -23.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410  -23.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682  -23.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317  -23.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589  -23.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225  -22.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496  -23.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132  -22.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403  -22.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039  -22.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311  -22.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1218  -22.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853  -21.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761  -21.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761  -22.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5781  -24.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2146  -24.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9874  -24.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6239  -24.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3967  -24.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5331  -23.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0332  -25.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8968  -26.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8060  -24.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4424  -25.4557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.2153  -25.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8517  -25.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6246  -25.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2610  -25.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3523  -24.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4887  -23.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.9886  -22.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3522  -22.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4886  -21.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8521  -20.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3517  -24.3533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7152  -23.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1245  -24.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2609  -23.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0337  -22.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1701  -22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336  -21.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0782  -25.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  1  0  0  0  0
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 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 26 58  1  6  0  0  0
M  END
Download

3D MOL for HMDB0300456 (DG(i-22:0/0:0/LTE4))

HMDB0300456
     RDKit          3D
DG(i-22:0/0:0/LTE4)
143142  0  0  0  0  0  0  0  0999 V2000
  -16.9308   -4.9298    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0557   -3.4980    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2163   -2.6392    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7780   -3.0449    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9456   -2.1964   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0201   -0.7720    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9517   -0.1058    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5678   -0.6628    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1262   -0.4459    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0746    0.2486    2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2537    0.8625    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552    1.5801    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3690    2.1743    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2966    2.8697    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    3.4879   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1962    2.2597   -1.7484 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    0.9315   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -0.0214   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7343   -0.7297   -0.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.5057    1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    0.2766    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    1.2998    1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    1.8131    2.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    2.6293    2.8241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8090    3.5629    1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    1.9595    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.1889    2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -0.0164    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.6444    2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.7451    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.0560    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609   -0.7285   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5378   -2.5440    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838   -1.7239    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328   -2.4813    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0376   -1.7135    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866   -2.6350   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2319   -2.0560   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638   -0.8042   -1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5423   -0.3272   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119   -0.0013   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6912    0.4855   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8716    1.2555   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5635    5.4350   -2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9419    4.2343   -3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074    3.4815   -5.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640    3.4273   -5.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    2.8810   -5.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9269   -5.4435    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2478   -5.4443    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7586   -3.3909    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1298   -3.1991    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6121   -2.6908   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2983   -1.5774    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4324   -2.9150    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6115   -4.1002    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4903   -2.2626   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9670   -2.6030   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0189   -0.3047   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0814    0.9543    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9378   -0.2604   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5354   -1.7715    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7237   -0.8944    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7684    0.3942    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6689    2.0431   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9963    2.9989    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    3.7867   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    0.3209   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.2676   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.8544   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -1.5241   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -1.1270    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.9284    3.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    2.3809    2.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    3.3629    3.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    3.2169    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    2.7254    3.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496    1.2926    4.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.0397   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.6838    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6019   -1.1270    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -2.5963    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58143  1  0
M  END
Download

3D SDF for HMDB0300456 (DG(i-22:0/0:0/LTE4))


  Mrv1652309202109022D          

 58 57  0  0  1  0            999 V2000
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   21.8968  -26.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0300456

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H85NO8S/c1-4-5-6-7-8-9-10-18-21-24-27-30-35-45(44(51)34-32-36-46(52)53)58-40-43(49)48(55)57-39-42(50)38-56-47(54)37-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-41(2)3/h8-9,18,21,24,27,30,35,41-45,50-51H,4-7,10-17,19-20,22-23,25-26,28-29,31-34,36-40,49H2,1-3H3,(H,52,53)/b9-8-,21-18-,27-24+,35-30+/t42-,43+,44+,45-/m1/s1

> <INCHI_KEY>
ZQWKWHDPEGQEPM-GGEKLNMLSA-N

> <FORMULA>
C48H85NO8S

> <MOLECULAR_WEIGHT>
836.27

> <EXACT_MASS>
835.599589875

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.94095458409726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
10.417222633091356

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58232262079591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150993251779798

> <JCHEM_PKA_STRONGEST_BASIC>
7.029348038519417

> <JCHEM_POLAR_SURFACE_AREA>
156.38

> <JCHEM_REFRACTIVITY>
245.78860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0300456 (DG(i-22:0/0:0/LTE4))

HMDB0300456
     RDKit          3D
DG(i-22:0/0:0/LTE4)
143142  0  0  0  0  0  0  0  0999 V2000
  -16.9308   -4.9298    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0557   -3.4980    1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2163   -2.6392    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7780   -3.0449    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9456   -2.1964   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0201   -0.7720    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9517   -0.1058    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5678   -0.6628    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1262   -0.4459    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0746    0.2486    2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2537    0.8625    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1552    1.5801    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3690    2.1743    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0300456 (DG(i-22:0/0:0/LTE4))

HEADER    PROTEIN                                 20-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-21         0                                  
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HETATM   30  O   UNK     0      40.195 -44.578   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      41.129 -47.076   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      40.874 -48.595   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      42.571 -46.537   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0      43.759 -47.517   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0      45.202 -46.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.390 -47.958   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.833 -47.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.021 -48.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.463 -47.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.651 -48.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.094 -48.301   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.348 -46.782   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.791 -46.243   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      55.046 -44.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      53.858 -43.745   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.112 -42.226   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      52.924 -41.246   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.179 -39.727   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      51.991 -38.747   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.456 -45.460   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      44.268 -44.480   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      46.899 -44.921   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      47.154 -43.402   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.596 -42.863   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.851 -41.344   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      47.663 -40.364   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      50.293 -40.805   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      35.613 -47.713   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
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                                                       
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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   35   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
Download

3D PDB for HMDB0300456 (DG(i-22:0/0:0/LTE4))

COMPND    HMDB0300456
HETATM    1  C1  UNL     1     -16.931  -4.930   1.064  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.056  -3.498   1.496  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.216  -2.639   0.568  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.778  -3.045   0.624  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.946  -2.196  -0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.020  -0.772   0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.952  -0.106   0.382  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.568  -0.663   0.463  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.126  -0.446   1.852  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.075   0.249   2.151  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.254   0.863   1.147  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.155   1.580   1.420  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.369   2.174   0.355  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.297   2.870   0.622  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.478   3.488  -0.498  1.00  0.00           C  
HETATM   16  S1  UNL     1      -5.196   2.260  -1.748  1.00  0.00           S  
HETATM   17  C16 UNL     1      -4.097   0.932  -1.344  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.510  -0.021  -0.284  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.734  -0.730  -0.513  1.00  0.00           N  
HETATM   20  C18 UNL     1      -4.359   0.506   1.100  1.00  0.00           C  
HETATM   21  O1  UNL     1      -5.174   0.277   2.005  1.00  0.00           O  
HETATM   22  O2  UNL     1      -3.237   1.300   1.381  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.111   1.813   2.681  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.878   2.629   2.824  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.809   3.563   1.774  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.646   1.959   3.206  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.024   1.189   2.312  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.193  -0.016   1.773  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.249  -0.644   2.148  1.00  0.00           O  
HETATM   30  C23 UNL     1       0.640  -0.745   0.785  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.816   0.056   0.291  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.661  -0.729  -0.698  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.258  -1.983  -0.085  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.167  -1.645   1.067  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.352  -0.824   0.687  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.247  -1.555  -0.266  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.761  -2.812   0.405  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.538  -2.544   1.650  1.00  0.00           C  
HETATM   39  C32 UNL     1       8.784  -1.724   1.443  1.00  0.00           C  
HETATM   40  C33 UNL     1       9.733  -2.481   0.560  1.00  0.00           C  
HETATM   41  C34 UNL     1      11.038  -1.713   0.312  1.00  0.00           C  
HETATM   42  C35 UNL     1      11.887  -2.635  -0.528  1.00  0.00           C  
HETATM   43  C36 UNL     1      13.232  -2.056  -0.891  1.00  0.00           C  
HETATM   44  C37 UNL     1      13.164  -0.804  -1.700  1.00  0.00           C  
HETATM   45  C38 UNL     1      14.542  -0.327  -2.036  1.00  0.00           C  
HETATM   46  C39 UNL     1      15.312  -0.001  -0.800  1.00  0.00           C  
HETATM   47  C40 UNL     1      16.691   0.486  -1.238  1.00  0.00           C  
HETATM   48  C41 UNL     1      17.468   0.836  -0.005  1.00  0.00           C  
HETATM   49  C42 UNL     1      17.602  -0.399   0.882  1.00  0.00           C  
HETATM   50  C43 UNL     1      18.872   1.255  -0.458  1.00  0.00           C  
HETATM   51  C44 UNL     1      -6.120   4.756  -0.951  1.00  0.00           C  
HETATM   52  O6  UNL     1      -6.206   5.693   0.112  1.00  0.00           O  
HETATM   53  C45 UNL     1      -5.564   5.435  -2.138  1.00  0.00           C  
HETATM   54  C46 UNL     1      -5.564   4.685  -3.421  1.00  0.00           C  
HETATM   55  C47 UNL     1      -6.942   4.234  -3.854  1.00  0.00           C  
HETATM   56  C48 UNL     1      -6.807   3.482  -5.162  1.00  0.00           C  
HETATM   57  O7  UNL     1      -5.664   3.427  -5.674  1.00  0.00           O  
HETATM   58  O8  UNL     1      -7.864   2.881  -5.780  1.00  0.00           O  
HETATM   59  H1  UNL     1     -16.560  -4.959   0.014  1.00  0.00           H  
HETATM   60  H2  UNL     1     -17.927  -5.443   1.037  1.00  0.00           H  
HETATM   61  H3  UNL     1     -16.248  -5.444   1.766  1.00  0.00           H  
HETATM   62  H4  UNL     1     -16.759  -3.391   2.545  1.00  0.00           H  
HETATM   63  H5  UNL     1     -18.130  -3.199   1.379  1.00  0.00           H  
HETATM   64  H6  UNL     1     -16.612  -2.691  -0.466  1.00  0.00           H  
HETATM   65  H7  UNL     1     -16.298  -1.577   0.883  1.00  0.00           H  
HETATM   66  H8  UNL     1     -14.432  -2.915   1.685  1.00  0.00           H  
HETATM   67  H9  UNL     1     -14.611  -4.100   0.337  1.00  0.00           H  
HETATM   68  H10 UNL     1     -14.490  -2.263  -1.334  1.00  0.00           H  
HETATM   69  H11 UNL     1     -12.967  -2.603  -0.528  1.00  0.00           H  
HETATM   70  H12 UNL     1     -15.019  -0.305  -0.001  1.00  0.00           H  
HETATM   71  H13 UNL     1     -13.081   0.954   0.629  1.00  0.00           H  
HETATM   72  H14 UNL     1     -10.938  -0.260  -0.326  1.00  0.00           H  
HETATM   73  H15 UNL     1     -11.535  -1.771   0.326  1.00  0.00           H  
HETATM   74  H16 UNL     1     -11.724  -0.894   2.648  1.00  0.00           H  
HETATM   75  H17 UNL     1      -9.768   0.394   3.198  1.00  0.00           H  
HETATM   76  H18 UNL     1      -9.479   0.785   0.105  1.00  0.00           H  
HETATM   77  H19 UNL     1      -7.896   1.685   2.458  1.00  0.00           H  
HETATM   78  H20 UNL     1      -7.669   2.043  -0.684  1.00  0.00           H  
HETATM   79  H21 UNL     1      -5.996   2.999   1.648  1.00  0.00           H  
HETATM   80  H22 UNL     1      -4.508   3.787  -0.005  1.00  0.00           H  
HETATM   81  H23 UNL     1      -3.951   0.321  -2.293  1.00  0.00           H  
HETATM   82  H24 UNL     1      -3.058   1.268  -1.090  1.00  0.00           H  
HETATM   83  H25 UNL     1      -3.711  -0.854  -0.324  1.00  0.00           H  
HETATM   84  H26 UNL     1      -5.603  -1.524  -1.168  1.00  0.00           H  
HETATM   85  H27 UNL     1      -6.082  -1.127   0.386  1.00  0.00           H  
HETATM   86  H28 UNL     1      -3.105   0.928   3.377  1.00  0.00           H  
HETATM   87  H29 UNL     1      -4.038   2.381   2.978  1.00  0.00           H  
HETATM   88  H30 UNL     1      -2.121   3.363   3.740  1.00  0.00           H  
HETATM   89  H31 UNL     1      -1.212   3.217   1.051  1.00  0.00           H  
HETATM   90  H32 UNL     1       0.044   2.725   3.707  1.00  0.00           H  
HETATM   91  H33 UNL     1      -0.950   1.293   4.125  1.00  0.00           H  
HETATM   92  H34 UNL     1       0.003  -1.040  -0.094  1.00  0.00           H  
HETATM   93  H35 UNL     1       1.031  -1.684   1.246  1.00  0.00           H  
HETATM   94  H36 UNL     1       2.375   0.437   1.145  1.00  0.00           H  
HETATM   95  H37 UNL     1       1.445   0.956  -0.285  1.00  0.00           H  
HETATM   96  H38 UNL     1       1.979  -1.053  -1.505  1.00  0.00           H  
HETATM   97  H39 UNL     1       3.429  -0.084  -1.157  1.00  0.00           H  
HETATM   98  H40 UNL     1       3.873  -2.447  -0.882  1.00  0.00           H  
HETATM   99  H41 UNL     1       2.455  -2.640   0.263  1.00  0.00           H  
HETATM  100  H42 UNL     1       3.602  -1.127   1.891  1.00  0.00           H  
HETATM  101  H43 UNL     1       4.484  -2.596   1.524  1.00  0.00           H  
HETATM  102  H44 UNL     1       5.046   0.172   0.278  1.00  0.00           H  
HETATM  103  H45 UNL     1       5.931  -0.563   1.613  1.00  0.00           H  
HETATM  104  H46 UNL     1       5.734  -1.864  -1.194  1.00  0.00           H  
HETATM  105  H47 UNL     1       7.090  -0.903  -0.600  1.00  0.00           H  
HETATM  106  H48 UNL     1       5.937  -3.497   0.614  1.00  0.00           H  
HETATM  107  H49 UNL     1       7.404  -3.365  -0.342  1.00  0.00           H  
HETATM  108  H50 UNL     1       7.911  -3.558   1.992  1.00  0.00           H  
HETATM  109  H51 UNL     1       6.877  -2.151   2.449  1.00  0.00           H  
HETATM  110  H52 UNL     1       9.244  -1.578   2.461  1.00  0.00           H  
HETATM  111  H53 UNL     1       8.584  -0.716   1.073  1.00  0.00           H  
HETATM  112  H54 UNL     1       9.284  -2.683  -0.417  1.00  0.00           H  
HETATM  113  H55 UNL     1      10.053  -3.427   1.065  1.00  0.00           H  
HETATM  114  H56 UNL     1      10.776  -0.790  -0.210  1.00  0.00           H  
HETATM  115  H57 UNL     1      11.501  -1.477   1.269  1.00  0.00           H  
HETATM  116  H58 UNL     1      12.107  -3.526   0.128  1.00  0.00           H  
HETATM  117  H59 UNL     1      11.316  -2.983  -1.397  1.00  0.00           H  
HETATM  118  H60 UNL     1      13.735  -2.829  -1.533  1.00  0.00           H  
HETATM  119  H61 UNL     1      13.869  -1.970   0.013  1.00  0.00           H  
HETATM  120  H62 UNL     1      12.656  -1.006  -2.686  1.00  0.00           H  
HETATM  121  H63 UNL     1      12.580   0.014  -1.203  1.00  0.00           H  
HETATM  122  H64 UNL     1      15.071  -1.175  -2.559  1.00  0.00           H  
HETATM  123  H65 UNL     1      14.548   0.506  -2.770  1.00  0.00           H  
HETATM  124  H66 UNL     1      14.837   0.861  -0.278  1.00  0.00           H  
HETATM  125  H67 UNL     1      15.499  -0.868  -0.159  1.00  0.00           H  
HETATM  126  H68 UNL     1      17.238  -0.322  -1.770  1.00  0.00           H  
HETATM  127  H69 UNL     1      16.546   1.379  -1.862  1.00  0.00           H  
HETATM  128  H70 UNL     1      17.007   1.618   0.621  1.00  0.00           H  
HETATM  129  H71 UNL     1      16.697  -0.477   1.516  1.00  0.00           H  
HETATM  130  H72 UNL     1      17.763  -1.317   0.301  1.00  0.00           H  
HETATM  131  H73 UNL     1      18.483  -0.217   1.522  1.00  0.00           H  
HETATM  132  H74 UNL     1      19.446   0.336  -0.761  1.00  0.00           H  
HETATM  133  H75 UNL     1      18.832   1.954  -1.291  1.00  0.00           H  
HETATM  134  H76 UNL     1      19.416   1.670   0.423  1.00  0.00           H  
HETATM  135  H77 UNL     1      -7.197   4.480  -1.182  1.00  0.00           H  
HETATM  136  H78 UNL     1      -5.297   5.842   0.493  1.00  0.00           H  
HETATM  137  H79 UNL     1      -6.124   6.413  -2.259  1.00  0.00           H  
HETATM  138  H80 UNL     1      -4.505   5.778  -1.971  1.00  0.00           H  
HETATM  139  H81 UNL     1      -4.820   3.899  -3.530  1.00  0.00           H  
HETATM  140  H82 UNL     1      -5.269   5.459  -4.217  1.00  0.00           H  
HETATM  141  H83 UNL     1      -7.471   3.615  -3.132  1.00  0.00           H  
HETATM  142  H84 UNL     1      -7.599   5.095  -4.097  1.00  0.00           H  
HETATM  143  H85 UNL     1      -8.625   2.436  -5.276  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   12   76
CONECT   12   13   77
CONECT   13   14   14   78
CONECT   14   15   79
CONECT   15   16   51   80
CONECT   16   17
CONECT   17   18   81   82
CONECT   18   19   20   83
CONECT   19   84   85
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   86   87
CONECT   24   25   26   88
CONECT   25   89
CONECT   26   27   90   91
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49   50  128
CONECT   49  129  130  131
CONECT   50  132  133  134
CONECT   51   52   53  135
CONECT   52  136
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55   56  141  142
CONECT   56   57   57   58
CONECT   58  143
END
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SMILES for HMDB0300456 (DG(i-22:0/0:0/LTE4))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0300456 (DG(i-22:0/0:0/LTE4))

InChI=1S/C48H85NO8S/c1-4-5-6-7-8-9-10-18-21-24-27-30-35-45(44(51)34-32-36-46(52)53)58-40-43(49)48(55)57-39-42(50)38-56-47(54)37-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-41(2)3/h8-9,18,21,24,27,30,35,41-45,50-51H,4-7,10-17,19-20,22-23,25-26,28-29,31-34,36-40,49H2,1-3H3,(H,52,53)/b9-8-,21-18-,27-24+,35-30+/t42-,43+,44+,45-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC48H85NO8S
Average Molecular Weight836.27
Monoisotopic Molecular Weight835.599589875
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C48H85NO8S/c1-4-5-6-7-8-9-10-18-21-24-27-30-35-45(44(51)34-32-36-46(52)53)58-40-43(49)48(55)57-39-42(50)38-56-47(54)37-31-28-25-22-19-16-14-12-11-13-15-17-20-23-26-29-33-41(2)3/h8-9,18,21,24,27,30,35,41-45,50-51H,4-7,10-17,19-20,22-23,25-26,28-29,31-34,36-40,49H2,1-3H3,(H,52,53)/b9-8-,21-18-,27-24+,35-30+/t42-,43+,44+,45-/m1/s1
InChI KeyZQWKWHDPEGQEPM-GGEKLNMLSA-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
logP5.27ALOGPS
logP10.42ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area156.38 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity245.79 m³·mol⁻¹ChemAxon
Polarizability104.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+302.89932859911
AllCCS[M+H-H2O]+302.97532859911
AllCCS[M+Na]+302.76432859911
AllCCS[M+NH4]+302.79832859911
AllCCS[M-H]-283.38532859911
AllCCS[M+Na-2H]-290.40232859911
AllCCS[M+HCOO]-298.08632859911
DeepCCS[M+H]+293.53530932474
DeepCCS[M-H]-291.65730932474
DeepCCS[M-2H]-325.55630932474
DeepCCS[M+Na]+299.51930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 10V, Positive-QTOFsplash10-000i-4905000060-caaa919908b764f463ee2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 20V, Positive-QTOFsplash10-000l-4902000000-5ee726a3866e986bb2942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 40V, Positive-QTOFsplash10-0a5c-2900000000-4e33d2bf638634508d202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 10V, Negative-QTOFsplash10-001i-0002310090-821429555bddf4c0bc9f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 20V, Negative-QTOFsplash10-0f8i-1109400010-b267eca7491557804b292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DG(i-22:0/0:0/LTE4) 40V, Negative-QTOFsplash10-0080-1409000000-3161c9d882d15612badd2021-10-21Wishart 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