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Showing metabocard for PI(22:2(13Z,16Z)/LTE4) (HMDB0277725)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 08:23:29 UTC
Update Date2022-11-30 20:01:24 UTC
HMDB IDHMDB0277725
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(22:2(13Z,16Z)/LTE4)
DescriptionPI(22:2(13Z,16Z)/LTE4) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(22:2(13Z,16Z)/LTE4), in particular, consists of one chain of 13Z,16Z-docosadienoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))


  Mrv1652309132110232D          

 73 73  0  0  1  0            999 V2000
   16.6982   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2926   -2.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0853   -2.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2834   -1.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6797   -2.7763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4724   -2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4816   -3.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0761   -4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8779   -4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6787   -5.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3018   -6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 72  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

HMDB0277725
     RDKit          3D
PI(22:2(13Z,16Z)/LTE4)
165165  0  0  0  0  0  0  0  0999 V2000
    9.2611    2.1725   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723    3.5871   -3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.1401   -2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    4.1533   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    4.7149   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    3.9262   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.3416   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    3.4451    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.1005    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.5342    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    2.2047    3.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.6014    4.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.3294    5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.7966    6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.4072    6.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1260    3.1133    5.6119 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.9240    4.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.1890    3.6414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3908    2.1494    2.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.1760    2.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.7333    3.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.2396    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.7159    0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7202   -1.1093    1.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1120   -1.1502    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1059   -2.4308    1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8841   -2.6853    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519   -2.5605   -0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3694   -2.6783   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.4620   -1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0668   -0.9864   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.4044    7.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2076    0.3850    6.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.8162    8.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))


  Mrv1652309132110232D          

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   25.8134   -3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0484   -7.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4540   -6.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8411   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0392   -5.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8319   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0300   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4355   -4.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227   -4.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6889   -3.8059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4908   -4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0945   -3.2339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3018   -3.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 72 73  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0277725

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H92NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)68-39-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)70-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,24,26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19-23,25,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/m1/s1

> <INCHI_KEY>
MYOYYRBNGGBEPF-DUOKXTGKSA-N

> <FORMULA>
C54H92NO16PS

> <MOLECULAR_WEIGHT>
1074.35

> <EXACT_MASS>
1073.587444058

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
121.52637894883219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
7.985070901895942

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.153074489408851

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.831170491582649

> <JCHEM_PKA_STRONGEST_BASIC>
7.028971595096986

> <JCHEM_POLAR_SURFACE_AREA>
293.06

> <JCHEM_REFRACTIVITY>
290.9431

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

HMDB0277725
     RDKit          3D
PI(22:2(13Z,16Z)/LTE4)
165165  0  0  0  0  0  0  0  0999 V2000
    9.2611    2.1725   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0723    3.5871   -3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.1401   -2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043    4.1533   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    4.7149   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    3.9262   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    3.3416   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    3.4451    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.1005    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.5342    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    2.2047    3.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.6014    4.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.3294    5.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.7966    6.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    2.4072    6.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1260    3.1133    5.6119 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.9240    4.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.1890    3.6414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3908    2.1494    2.7505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.1760    2.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142   -0.7333    3.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    0.2396    1.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.7159    0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4400   -1.4299   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.0214    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -2.6974    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272   -2.7950   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.2893    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -4.7066    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -5.7634    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -6.0214   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -6.2210   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -6.7373   -2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -6.9973   -2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -5.8156   -2.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -5.0767   -3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -4.4566   -4.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -3.3561   -3.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -2.2335   -3.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -1.0178   -3.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -0.6342   -4.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -0.0783   -5.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    1.1399   -6.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    2.1160   -5.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.5393   -6.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.3695   -6.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    1.9122   -7.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    2.9370   -6.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.0092   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    0.7510    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    1.5253   -0.8180 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.4206    2.9957   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5121   -2.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8176    0.8607   -0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -0.2605   -0.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2342    0.0575    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8654    1.1174    1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7202   -1.1093    1.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1120   -1.1502    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1059   -2.4308    1.0506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8841   -2.6853    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519   -2.5605   -0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3694   -2.6783   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.4620   -1.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0668   -0.9864   -2.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316    1.4044    7.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2076    0.3850    6.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.8162    8.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    1.7305    9.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    2.5404   10.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.3896   11.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    2.8327   12.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    4.7487   11.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607    2.2829   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7817    1.5452   -3.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    1.7699   -2.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855    3.6245   -4.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107    4.2413   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    3.5051   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    5.1892   -3.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    3.1660   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8202    4.8849   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    5.0534    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    5.6942   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    3.8190   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    2.7386   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    4.1818    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    3.8212    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.5074    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197    0.5367    3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    3.1804    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.6302    4.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    3.3134    4.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.7894    6.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    3.2627    7.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    1.1773    5.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    2.5092    3.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    0.6283    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465    3.0688    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    1.7412    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -1.4816    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.8074   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -2.2764   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -3.0676    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -2.6764    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -4.8844    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -4.9014    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -6.7943    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -5.6756    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -7.0316   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -5.3430   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -5.3189   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -6.9876   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -7.7008   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -6.0373   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321   -7.7191   -3.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -7.5360   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -5.0842   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -6.1013   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -4.3204   -3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -5.8339   -4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -5.1187   -4.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -3.8665   -5.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -3.1950   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -3.8338   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -2.4543   -2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.1947   -3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.5296   -4.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    0.0356   -3.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -0.7462   -6.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    1.4437   -7.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585    3.0515   -5.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    1.7654   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    2.9843   -7.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    3.3425   -5.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.8210   -5.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130    0.6978   -7.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    1.1167   -7.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    2.4447   -8.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    3.9753   -6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    2.8853   -6.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.8038   -5.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -0.6933   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    0.7017   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    2.3870   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.4574    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0183    0.4547   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4933    1.8812    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4622   -0.9671    2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4760   -0.6071    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8237   -3.2195    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -3.1299    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491   -3.5222   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7505   -3.4719   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999   -1.7891   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937   -1.3498   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    1.9250    8.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -0.2446    7.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.2601    8.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356    0.0460    9.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    2.4862    9.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    1.1698   10.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    3.1594    9.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.8476   11.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    5.4293   11.5144 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 25 26  1  0
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 70163  1  0
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 73165  1  0
M  END
Download

PDB for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      31.170  -3.474   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.280  -4.542   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.759  -4.115   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.129  -2.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      34.869  -5.182   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      36.348  -4.755   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.499  -6.677   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      35.609  -7.745   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      35.239  -9.240   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      36.734  -9.610   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.744  -8.870   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      34.869 -10.735   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.389 -11.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.019 -12.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.540 -13.084   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      30.430 -12.016   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.951 -12.443   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.581 -13.938   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      27.841 -11.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.361 -11.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.252 -10.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.772 -11.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.662 -10.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.183 -10.521   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.073  -9.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.593  -9.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.484  -8.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.894  -8.172   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.415  -8.599   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.045 -10.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.155 -11.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.785 -12.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.894 -13.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.374 -13.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.484 -14.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.963 -13.938   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.073 -15.006   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.553 -14.579   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      34.129 -13.725   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      35.609 -13.298   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      35.979 -11.803   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      36.718 -14.365   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      36.348 -15.860   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      38.198 -13.938   0.000  0.00  0.00           C+0
HETATM   46  S   UNK     0      39.308 -15.006   0.000  0.00  0.00           S+0
HETATM   47  C   UNK     0      40.787 -14.579   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.897 -15.647   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.376 -15.220   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.486 -16.287   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.966 -15.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.075 -16.928   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.555 -16.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.925 -15.006   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      50.404 -14.579   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      50.774 -13.084   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      49.665 -12.016   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.035 -10.521   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      48.925  -9.454   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      49.295  -7.959   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      48.185  -6.891   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.157 -13.084   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      40.047 -12.016   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      42.637 -12.657   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      43.007 -11.162   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      44.486 -10.735   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      44.856  -9.240   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      43.746  -8.172   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      46.336  -8.813   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      33.019  -7.104   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      32.649  -8.599   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      31.910  -6.037   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      30.430  -6.464   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   72                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   70                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   14   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   47   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70    7   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    2   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END
Download

3D PDB for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

COMPND    HMDB0277725
HETATM    1  C1  UNL     1       9.261   2.172  -2.983  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.072   3.587  -3.510  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.820   4.140  -2.815  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.004   4.153  -1.330  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.709   4.715  -0.711  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.539   3.926  -1.016  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.803   3.342  -0.119  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.119   3.445   1.319  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.390   2.101   1.899  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.739   1.534   2.871  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.626   2.205   3.511  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.965   1.601   4.509  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.849   2.329   5.116  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.150   1.797   6.104  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.012   2.407   6.808  1.00  0.00           C  
HETATM   16  S1  UNL     1      -1.126   3.113   5.612  1.00  0.00           S  
HETATM   17  C16 UNL     1      -1.954   1.924   4.579  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.054   1.189   3.641  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.391   2.149   2.751  1.00  0.00           N  
HETATM   20  C18 UNL     1      -1.795   0.176   2.797  1.00  0.00           C  
HETATM   21  O1  UNL     1      -2.414  -0.733   3.420  1.00  0.00           O  
HETATM   22  O2  UNL     1      -1.790   0.240   1.436  1.00  0.00           O  
HETATM   23  C19 UNL     1      -2.472  -0.716   0.645  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.440  -1.430  -0.244  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.485  -2.021   0.555  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.637  -2.697   0.053  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.827  -2.795  -1.165  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.591  -3.289   1.010  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.453  -4.707   1.352  1.00  0.00           C  
HETATM   30  C24 UNL     1       1.705  -5.763   0.400  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.045  -6.021  -0.868  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.434  -6.221  -0.908  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.727  -6.737  -2.353  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.172  -6.997  -2.540  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.061  -5.816  -2.658  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.049  -5.077  -3.939  1.00  0.00           C  
HETATM   37  C31 UNL     1      -1.853  -4.457  -4.500  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.227  -3.356  -3.649  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.142  -2.234  -3.483  1.00  0.00           C  
HETATM   40  C34 UNL     1      -1.907  -1.018  -3.866  1.00  0.00           C  
HETATM   41  C35 UNL     1      -0.642  -0.634  -4.537  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.018  -0.078  -5.855  1.00  0.00           C  
HETATM   43  C37 UNL     1      -0.757   1.140  -6.253  1.00  0.00           C  
HETATM   44  C38 UNL     1      -0.048   2.116  -5.421  1.00  0.00           C  
HETATM   45  C39 UNL     1       1.224   2.539  -6.169  1.00  0.00           C  
HETATM   46  C40 UNL     1       2.128   1.370  -6.440  1.00  0.00           C  
HETATM   47  C41 UNL     1       3.346   1.912  -7.169  1.00  0.00           C  
HETATM   48  C42 UNL     1       4.082   2.937  -6.339  1.00  0.00           C  
HETATM   49  C43 UNL     1      -3.410   0.009  -0.271  1.00  0.00           C  
HETATM   50  O5  UNL     1      -4.382   0.751   0.359  1.00  0.00           O  
HETATM   51  P1  UNL     1      -5.295   1.525  -0.818  1.00  0.00           P  
HETATM   52  O6  UNL     1      -5.421   2.996  -0.397  1.00  0.00           O  
HETATM   53  O7  UNL     1      -4.478   1.512  -2.320  1.00  0.00           O  
HETATM   54  O8  UNL     1      -6.818   0.861  -0.994  1.00  0.00           O  
HETATM   55  C44 UNL     1      -7.035  -0.260  -0.201  1.00  0.00           C  
HETATM   56  C45 UNL     1      -8.234   0.058   0.675  1.00  0.00           C  
HETATM   57  O9  UNL     1      -7.865   1.117   1.495  1.00  0.00           O  
HETATM   58  C46 UNL     1      -8.720  -1.109   1.467  1.00  0.00           C  
HETATM   59  O10 UNL     1     -10.112  -1.150   1.363  1.00  0.00           O  
HETATM   60  C47 UNL     1      -8.106  -2.431   1.051  1.00  0.00           C  
HETATM   61  O11 UNL     1      -6.884  -2.685   1.652  1.00  0.00           O  
HETATM   62  C48 UNL     1      -8.052  -2.561  -0.446  1.00  0.00           C  
HETATM   63  O12 UNL     1      -9.369  -2.678  -0.918  1.00  0.00           O  
HETATM   64  C49 UNL     1      -7.288  -1.462  -1.102  1.00  0.00           C  
HETATM   65  O13 UNL     1      -8.067  -0.986  -2.163  1.00  0.00           O  
HETATM   66  C50 UNL     1      -0.732   1.404   7.660  1.00  0.00           C  
HETATM   67  O14 UNL     1      -1.208   0.385   6.841  1.00  0.00           O  
HETATM   68  C51 UNL     1       0.071   0.816   8.756  1.00  0.00           C  
HETATM   69  C52 UNL     1       0.626   1.731   9.769  1.00  0.00           C  
HETATM   70  C53 UNL     1      -0.396   2.540  10.529  1.00  0.00           C  
HETATM   71  C54 UNL     1       0.293   3.390  11.528  1.00  0.00           C  
HETATM   72  O15 UNL     1       1.140   2.833  12.287  1.00  0.00           O  
HETATM   73  O16 UNL     1       0.094   4.749  11.706  1.00  0.00           O  
HETATM   74  H1  UNL     1       9.861   2.283  -2.036  1.00  0.00           H  
HETATM   75  H2  UNL     1       9.782   1.545  -3.742  1.00  0.00           H  
HETATM   76  H3  UNL     1       8.257   1.770  -2.728  1.00  0.00           H  
HETATM   77  H4  UNL     1       8.886   3.625  -4.592  1.00  0.00           H  
HETATM   78  H5  UNL     1       9.911   4.241  -3.197  1.00  0.00           H  
HETATM   79  H6  UNL     1       6.944   3.505  -3.066  1.00  0.00           H  
HETATM   80  H7  UNL     1       7.716   5.189  -3.174  1.00  0.00           H  
HETATM   81  H8  UNL     1       8.236   3.166  -0.906  1.00  0.00           H  
HETATM   82  H9  UNL     1       8.820   4.885  -1.093  1.00  0.00           H  
HETATM   83  H10 UNL     1       6.893   5.053   0.297  1.00  0.00           H  
HETATM   84  H11 UNL     1       6.583   5.694  -1.303  1.00  0.00           H  
HETATM   85  H12 UNL     1       5.252   3.819  -2.078  1.00  0.00           H  
HETATM   86  H13 UNL     1       3.905   2.739  -0.371  1.00  0.00           H  
HETATM   87  H14 UNL     1       5.860   4.182   1.612  1.00  0.00           H  
HETATM   88  H15 UNL     1       4.160   3.821   1.781  1.00  0.00           H  
HETATM   89  H16 UNL     1       6.226   1.507   1.475  1.00  0.00           H  
HETATM   90  H17 UNL     1       5.020   0.537   3.227  1.00  0.00           H  
HETATM   91  H18 UNL     1       3.261   3.180   3.255  1.00  0.00           H  
HETATM   92  H19 UNL     1       3.273   0.630   4.815  1.00  0.00           H  
HETATM   93  H20 UNL     1       1.543   3.313   4.798  1.00  0.00           H  
HETATM   94  H21 UNL     1       1.459   0.789   6.424  1.00  0.00           H  
HETATM   95  H22 UNL     1       0.368   3.263   7.445  1.00  0.00           H  
HETATM   96  H23 UNL     1      -2.561   1.177   5.139  1.00  0.00           H  
HETATM   97  H24 UNL     1      -2.676   2.509   3.927  1.00  0.00           H  
HETATM   98  H25 UNL     1      -0.285   0.628   4.170  1.00  0.00           H  
HETATM   99  H26 UNL     1      -0.247   3.069   3.209  1.00  0.00           H  
HETATM  100  H27 UNL     1       0.484   1.741   2.360  1.00  0.00           H  
HETATM  101  H28 UNL     1      -3.004  -1.482   1.199  1.00  0.00           H  
HETATM  102  H29 UNL     1      -1.083  -0.807  -1.058  1.00  0.00           H  
HETATM  103  H30 UNL     1      -2.047  -2.276  -0.696  1.00  0.00           H  
HETATM  104  H31 UNL     1       2.654  -3.068   0.658  1.00  0.00           H  
HETATM  105  H32 UNL     1       1.516  -2.676   1.951  1.00  0.00           H  
HETATM  106  H33 UNL     1       0.452  -4.884   1.920  1.00  0.00           H  
HETATM  107  H34 UNL     1       2.171  -4.901   2.246  1.00  0.00           H  
HETATM  108  H35 UNL     1       1.790  -6.794   0.976  1.00  0.00           H  
HETATM  109  H36 UNL     1       2.851  -5.676   0.152  1.00  0.00           H  
HETATM  110  H37 UNL     1       1.474  -7.032  -1.244  1.00  0.00           H  
HETATM  111  H38 UNL     1       1.372  -5.343  -1.708  1.00  0.00           H  
HETATM  112  H39 UNL     1      -1.021  -5.319  -0.781  1.00  0.00           H  
HETATM  113  H40 UNL     1      -0.713  -6.988  -0.169  1.00  0.00           H  
HETATM  114  H41 UNL     1      -0.131  -7.701  -2.479  1.00  0.00           H  
HETATM  115  H42 UNL     1      -0.283  -6.037  -3.041  1.00  0.00           H  
HETATM  116  H43 UNL     1      -2.332  -7.719  -3.398  1.00  0.00           H  
HETATM  117  H44 UNL     1      -2.508  -7.536  -1.585  1.00  0.00           H  
HETATM  118  H45 UNL     1      -2.829  -5.084  -1.837  1.00  0.00           H  
HETATM  119  H46 UNL     1      -4.136  -6.101  -2.429  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.898  -4.320  -3.957  1.00  0.00           H  
HETATM  121  H48 UNL     1      -3.413  -5.834  -4.719  1.00  0.00           H  
HETATM  122  H49 UNL     1      -1.073  -5.119  -4.869  1.00  0.00           H  
HETATM  123  H50 UNL     1      -2.222  -3.866  -5.421  1.00  0.00           H  
HETATM  124  H51 UNL     1      -0.226  -3.195  -3.992  1.00  0.00           H  
HETATM  125  H52 UNL     1      -1.145  -3.834  -2.622  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.104  -2.454  -2.991  1.00  0.00           H  
HETATM  127  H54 UNL     1      -2.645  -0.195  -3.712  1.00  0.00           H  
HETATM  128  H55 UNL     1       0.005  -1.530  -4.787  1.00  0.00           H  
HETATM  129  H56 UNL     1      -0.062   0.036  -3.909  1.00  0.00           H  
HETATM  130  H57 UNL     1      -1.556  -0.746  -6.547  1.00  0.00           H  
HETATM  131  H58 UNL     1      -1.094   1.444  -7.277  1.00  0.00           H  
HETATM  132  H59 UNL     1      -0.659   3.052  -5.264  1.00  0.00           H  
HETATM  133  H60 UNL     1       0.216   1.765  -4.429  1.00  0.00           H  
HETATM  134  H61 UNL     1       0.964   2.984  -7.162  1.00  0.00           H  
HETATM  135  H62 UNL     1       1.743   3.342  -5.609  1.00  0.00           H  
HETATM  136  H63 UNL     1       2.426   0.821  -5.528  1.00  0.00           H  
HETATM  137  H64 UNL     1       1.613   0.698  -7.170  1.00  0.00           H  
HETATM  138  H65 UNL     1       4.045   1.117  -7.449  1.00  0.00           H  
HETATM  139  H66 UNL     1       3.026   2.445  -8.105  1.00  0.00           H  
HETATM  140  H67 UNL     1       3.787   3.975  -6.571  1.00  0.00           H  
HETATM  141  H68 UNL     1       5.175   2.885  -6.493  1.00  0.00           H  
HETATM  142  H69 UNL     1       3.889   2.804  -5.245  1.00  0.00           H  
HETATM  143  H70 UNL     1      -3.938  -0.693  -0.972  1.00  0.00           H  
HETATM  144  H71 UNL     1      -2.847   0.702  -0.941  1.00  0.00           H  
HETATM  145  H72 UNL     1      -4.636   2.387  -2.751  1.00  0.00           H  
HETATM  146  H73 UNL     1      -6.156  -0.457   0.412  1.00  0.00           H  
HETATM  147  H74 UNL     1      -9.018   0.455  -0.015  1.00  0.00           H  
HETATM  148  H75 UNL     1      -8.493   1.881   1.426  1.00  0.00           H  
HETATM  149  H76 UNL     1      -8.462  -0.967   2.534  1.00  0.00           H  
HETATM  150  H77 UNL     1     -10.476  -0.607   2.101  1.00  0.00           H  
HETATM  151  H78 UNL     1      -8.824  -3.220   1.414  1.00  0.00           H  
HETATM  152  H79 UNL     1      -6.245  -3.130   1.026  1.00  0.00           H  
HETATM  153  H80 UNL     1      -7.549  -3.522  -0.679  1.00  0.00           H  
HETATM  154  H81 UNL     1      -9.750  -3.472  -0.497  1.00  0.00           H  
HETATM  155  H82 UNL     1      -6.300  -1.789  -1.491  1.00  0.00           H  
HETATM  156  H83 UNL     1      -7.694  -1.350  -3.002  1.00  0.00           H  
HETATM  157  H84 UNL     1      -1.660   1.925   8.023  1.00  0.00           H  
HETATM  158  H85 UNL     1      -1.731  -0.245   7.431  1.00  0.00           H  
HETATM  159  H86 UNL     1       0.933   0.260   8.290  1.00  0.00           H  
HETATM  160  H87 UNL     1      -0.536   0.046   9.262  1.00  0.00           H  
HETATM  161  H88 UNL     1       1.346   2.486   9.342  1.00  0.00           H  
HETATM  162  H89 UNL     1       1.230   1.170  10.501  1.00  0.00           H  
HETATM  163  H90 UNL     1      -1.047   3.159   9.926  1.00  0.00           H  
HETATM  164  H91 UNL     1      -1.050   1.848  11.136  1.00  0.00           H  
HETATM  165  H92 UNL     1       0.838   5.429  11.514  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   12   91
CONECT   12   13   92
CONECT   13   14   14   93
CONECT   14   15   94
CONECT   15   16   66   95
CONECT   16   17
CONECT   17   18   96   97
CONECT   18   19   20   98
CONECT   19   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49  101
CONECT   24   25  102  103
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40   40  126
CONECT   40   41  127
CONECT   41   42  128  129
CONECT   42   43   43  130
CONECT   43   44  131
CONECT   44   45  132  133
CONECT   45   46  134  135
CONECT   46   47  136  137
CONECT   47   48  138  139
CONECT   48  140  141  142
CONECT   49   50  143  144
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  145
CONECT   54   55
CONECT   55   56   64  146
CONECT   56   57   58  147
CONECT   57  148
CONECT   58   59   60  149
CONECT   59  150
CONECT   60   61   62  151
CONECT   61  152
CONECT   62   63   64  153
CONECT   63  154
CONECT   64   65  155
CONECT   65  156
CONECT   66   67   68  157
CONECT   67  158
CONECT   68   69  159  160
CONECT   69   70  161  162
CONECT   70   71  163  164
CONECT   71   72   72   73
CONECT   73  165
END
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SMILES for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0277725 (PI(22:2(13Z,16Z)/LTE4))

InChI=1S/C54H92NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)68-39-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)70-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,24,26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19-23,25,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/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)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateHMDB
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidHMDB
Chemical FormulaC54H92NO16PS
Average Molecular Weight1074.35
Monoisotopic Molecular Weight1073.587444058
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}propan-2-yl]oxy}-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)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[hydroxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C54H92NO16PS/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-38-47(59)68-39-42(40-69-72(66,67)71-53-51(63)49(61)48(60)50(62)52(53)64)70-54(65)43(55)41-73-45(44(56)35-34-37-46(57)58)36-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,24,26,28,30,32,36,42-45,48-53,56,60-64H,3-10,15-16,19-23,25,27,29,31,33-35,37-41,55H2,1-2H3,(H,57,58)(H,66,67)/b13-11-,14-12-,18-17-,26-24-,30-28+,36-32+/t42-,43+,44+,45-,48-,49-,50+,51-,52-,53-/m1/s1
InChI KeyMYOYYRBNGGBEPF-DUOKXTGKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentLeukotrienes
Alternative Parents
Substituents
  • Leukotriene
  • 1-phosphatidyl-1d-myo-inositol
  • Diacylglycerophosphoinositol
  • Hydroxyeicosatetraenoic acid
  • Glycerophosphoinositol
  • Inositol phosphate
  • Alpha-amino acid ester
  • Cysteine or derivatives
  • Glycerophospholipid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Dialkyl phosphate
  • Thia fatty acid
  • Hydroxy fatty acid
  • Fatty acid ester
  • Cyclohexanol
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
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
logP3.57ALOGPS
logP7.99ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area293.06 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity290.94 m³·mol⁻¹ChemAxon
Polarizability121.53 ųChemAxon
Number of Rings1ChemAxon
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]+333.13632859911
AllCCS[M+H-H2O]+333.59832859911
AllCCS[M+Na]+332.54132859911
AllCCS[M+NH4]+332.67832859911
AllCCS[M-H]-303.95632859911
AllCCS[M+Na-2H]-310.46232859911
AllCCS[M+HCOO]-317.49832859911
DeepCCS[M+H]+326.45130932474
DeepCCS[M-H]-324.72830932474
DeepCCS[M-2H]-359.44130932474
DeepCCS[M+Na]+333.24830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 5.55 minutes32390414
Predicted by Siyang on May 30, 202226.9652 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.43 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5459.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid169.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid305.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid689.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1353.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid950.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)730.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2592.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1212.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2580.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid941.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid703.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate265.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA66.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(22:2(13Z,16Z)/LTE4) 10V, Negative-QTOFsplash10-00di-9000000000-ae678b603a9ea1e7cab92021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(22:2(13Z,16Z)/LTE4) 20V, Negative-QTOFsplash10-00di-9000000000-ae678b603a9ea1e7cab92021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(22:2(13Z,16Z)/LTE4) 40V, Negative-QTOFsplash10-0fki-0000936000-12b44853e451cfe05a182021-09-28Wishart 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