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Showing metabocard for PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)) (HMDB0276653)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 06:06:20 UTC
Update Date2022-11-30 20:00:51 UTC
HMDB IDHMDB0276653
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))
DescriptionPI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)) 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(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)), in particular, consists of one chain of 8,9--epoxyeicosatrienoyl at the C-1 position and one chain of 9Z,12Z-octadecadienoyl 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 HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))
  Mrv1652309132108062D          

 63 64  0  0  1  0            999 V2000
   -3.8021    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.7696    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

HMDB0276653
     RDKit          3D
PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))
141142  0  0  0  0  0  0  0  0999 V2000
    6.5094    0.6757   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.6415   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -1.0101   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0417   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    0.2225   -3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    1.2525   -4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    2.3353   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    2.6734   -3.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    3.9527   -3.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    5.0280   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    5.1498   -3.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    5.5306   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    5.6650   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    6.0449   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8778    3.9202   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    4.0596   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    5.1386   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    2.9042   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    2.9662    1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9049    1.9835    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7021   -2.1616   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5071    0.3678    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.8730    4.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6611   -0.6043    5.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -2.1698    4.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9038   -2.0368    4.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156   -2.8028    2.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0883   -3.6071    2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044   -1.7479    1.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5716   -2.4076    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    0.9784   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.6144    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.4889   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -1.4568   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.6048   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.0244   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -1.0012   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -0.2861   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497    0.9992   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.2530   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318   -0.7628   -4.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    1.1448   -5.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    3.0869   -5.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    2.7324   -4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.9286   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    3.9805   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))
  Mrv1652309132108062D          

 63 64  0  0  1  0            999 V2000
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0276653

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(49)59-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)35-57-40(48)33-29-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-10,14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b13-11-,16-15-,19-12-,27-23-,28-25-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
STTWRXVWFZZXTH-VCNYZQQCSA-N

> <FORMULA>
C47H79O14P

> <MOLECULAR_WEIGHT>
899.109

> <EXACT_MASS>
898.520744222

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.25015445735859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
8.551941034999999

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332556413860184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
222.03999999999996

> <JCHEM_REFRACTIVITY>
243.27770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

HMDB0276653
     RDKit          3D
PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))
141142  0  0  0  0  0  0  0  0999 V2000
    6.5094    0.6757   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.6415   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017   -1.0101   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0417   -3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    0.2225   -3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227    1.2525   -4.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    2.3353   -4.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    2.6734   -3.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    3.9527   -3.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    5.0280   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    5.1498   -3.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    5.5306   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    5.6650   -3.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    6.0449   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    6.2799   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    5.1726   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778    3.9202   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    4.0596   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    5.1386   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    2.9042   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    2.9662    1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9049    1.9835    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.0318    2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    1.1197    3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    0.3272    3.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    1.0459    3.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.0350    4.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -0.0719    4.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.0152    5.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -2.0835    5.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -2.4802    4.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -3.8612    4.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -4.7647    5.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -5.0353    3.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176   -5.0694    3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -4.5756    2.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -4.1092    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -3.9893    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.5574    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -2.1616   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -3.0377   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -2.9103   -2.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.4864   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -1.3656   -2.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    0.0547   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382    2.6737    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748    1.4410    0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500    1.2472    0.1113 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5100    2.1881    1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3910    1.6001   -1.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7551   -0.7818    2.9361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5071    0.3678    2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295   -0.8730    4.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6611   -0.6043    5.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -2.1698    4.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9038   -2.0368    4.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156   -2.8028    2.9139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0883   -3.6071    2.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044   -1.7479    1.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5716   -2.4076    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660    0.9784   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    0.6144    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.4889   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -1.4568   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.6048   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.0244   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011   -1.0012   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -0.2861   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497    0.9992   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    0.2530   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318   -0.7628   -4.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    1.1448   -5.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    3.0869   -5.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    2.7324   -4.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.9286   -2.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    3.9805   -2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    5.9248   -2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    6.0821   -4.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    4.3665   -4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    6.4807   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    4.7045   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    4.6995   -3.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    6.5079   -3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.878   0.671   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -0.458   1.437   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.313   2.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.225   2.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.539  -0.870   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.208   0.671   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.878   3.747   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.539   5.286   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.208   3.747   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.542   0.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.875   1.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.875   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542   3.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.208   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.208   1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -17.961   2.876   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -18.755  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -20.088  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -21.421  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -25.627  -1.433   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -26.960  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -28.293  -1.433   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -29.626  -0.662   0.000  0.00  0.00           C+0
CONECT    1   23    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6    3   45                                                       
CONECT    7    8   22                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   21                                                            
CONECT   15   20                                                            
CONECT   16   19                                                            
CONECT   17   18   22   12                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   16                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   14                                                  
CONECT   22   17   21    7                                                  
CONECT   23    1   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   33                                                  
CONECT   32   31   33                                                       
CONECT   33   31   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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
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   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END
Download

3D PDB for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

COMPND    HMDB0276653
HETATM    1  C1  UNL     1       6.509   0.676  -0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.190  -0.642  -1.011  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.202  -1.010  -2.052  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.273   0.042  -3.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.929   0.223  -3.848  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.023   1.253  -4.892  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.299   2.335  -4.850  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.311   2.673  -3.776  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.796   3.953  -3.186  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.078   5.028  -3.171  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.719   5.150  -3.714  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.753   5.531  -2.597  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.366   5.665  -3.241  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.558   6.045  -2.131  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.972   6.280  -2.481  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.743   5.173  -3.075  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.878   3.920  -2.290  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.481   4.060  -0.959  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.669   5.139  -0.378  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.878   2.904  -0.284  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.445   2.966   1.012  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.905   1.983   1.980  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.505   2.032   2.177  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.995   1.120   3.096  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.760   0.327   3.704  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.544   1.046   3.387  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.278   0.035   4.483  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.220  -0.072   4.751  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.522  -1.015   5.826  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.246  -2.083   5.656  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.844  -2.480   4.385  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.277  -3.861   4.051  1.00  0.00           C  
HETATM   33  O5  UNL     1       2.639  -4.765   5.141  1.00  0.00           O  
HETATM   34  C29 UNL     1       3.097  -5.035   3.781  1.00  0.00           C  
HETATM   35  C30 UNL     1       4.518  -5.069   3.469  1.00  0.00           C  
HETATM   36  C31 UNL     1       5.183  -4.576   2.319  1.00  0.00           C  
HETATM   37  C32 UNL     1       4.791  -4.109   1.188  1.00  0.00           C  
HETATM   38  C33 UNL     1       3.364  -3.989   0.810  1.00  0.00           C  
HETATM   39  C34 UNL     1       3.114  -2.557   0.529  1.00  0.00           C  
HETATM   40  C35 UNL     1       2.702  -2.162  -0.650  1.00  0.00           C  
HETATM   41  C36 UNL     1       2.450  -3.038  -1.782  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.973  -2.910  -2.184  1.00  0.00           C  
HETATM   43  C38 UNL     1       0.692  -1.486  -2.570  1.00  0.00           C  
HETATM   44  C39 UNL     1      -0.781  -1.366  -2.998  1.00  0.00           C  
HETATM   45  C40 UNL     1      -1.067   0.055  -3.375  1.00  0.00           C  
HETATM   46  C41 UNL     1      -5.938   2.674   0.818  1.00  0.00           C  
HETATM   47  O6  UNL     1      -6.175   1.441   0.275  1.00  0.00           O  
HETATM   48  P1  UNL     1      -7.850   1.247   0.111  1.00  0.00           P  
HETATM   49  O7  UNL     1      -8.510   2.188   1.092  1.00  0.00           O  
HETATM   50  O8  UNL     1      -8.391   1.600  -1.418  1.00  0.00           O  
HETATM   51  O9  UNL     1      -8.210  -0.309   0.618  1.00  0.00           O  
HETATM   52  C42 UNL     1      -7.685  -0.630   1.846  1.00  0.00           C  
HETATM   53  C43 UNL     1      -8.755  -0.782   2.936  1.00  0.00           C  
HETATM   54  O10 UNL     1      -9.507   0.368   2.996  1.00  0.00           O  
HETATM   55  C44 UNL     1      -7.930  -0.873   4.227  1.00  0.00           C  
HETATM   56  O11 UNL     1      -8.661  -0.604   5.354  1.00  0.00           O  
HETATM   57  C45 UNL     1      -7.163  -2.170   4.264  1.00  0.00           C  
HETATM   58  O12 UNL     1      -5.904  -2.037   4.838  1.00  0.00           O  
HETATM   59  C46 UNL     1      -7.016  -2.803   2.914  1.00  0.00           C  
HETATM   60  O13 UNL     1      -8.088  -3.607   2.556  1.00  0.00           O  
HETATM   61  C47 UNL     1      -6.704  -1.748   1.875  1.00  0.00           C  
HETATM   62  O14 UNL     1      -6.572  -2.408   0.659  1.00  0.00           O  
HETATM   63  H1  UNL     1       7.566   0.978  -0.451  1.00  0.00           H  
HETATM   64  H2  UNL     1       6.287   0.614   0.755  1.00  0.00           H  
HETATM   65  H3  UNL     1       5.860   1.489  -0.718  1.00  0.00           H  
HETATM   66  H4  UNL     1       6.196  -1.457  -0.240  1.00  0.00           H  
HETATM   67  H5  UNL     1       5.150  -0.605  -1.380  1.00  0.00           H  
HETATM   68  H6  UNL     1       7.064  -2.024  -2.453  1.00  0.00           H  
HETATM   69  H7  UNL     1       8.201  -1.001  -1.555  1.00  0.00           H  
HETATM   70  H8  UNL     1       8.009  -0.286  -3.865  1.00  0.00           H  
HETATM   71  H9  UNL     1       7.550   0.999  -2.633  1.00  0.00           H  
HETATM   72  H10 UNL     1       5.076   0.253  -3.187  1.00  0.00           H  
HETATM   73  H11 UNL     1       5.832  -0.763  -4.432  1.00  0.00           H  
HETATM   74  H12 UNL     1       6.705   1.145  -5.744  1.00  0.00           H  
HETATM   75  H13 UNL     1       5.388   3.087  -5.644  1.00  0.00           H  
HETATM   76  H14 UNL     1       3.342   2.732  -4.275  1.00  0.00           H  
HETATM   77  H15 UNL     1       4.225   1.929  -2.986  1.00  0.00           H  
HETATM   78  H16 UNL     1       5.808   3.980  -2.744  1.00  0.00           H  
HETATM   79  H17 UNL     1       4.530   5.925  -2.711  1.00  0.00           H  
HETATM   80  H18 UNL     1       2.740   6.082  -4.369  1.00  0.00           H  
HETATM   81  H19 UNL     1       2.351   4.366  -4.355  1.00  0.00           H  
HETATM   82  H20 UNL     1       2.012   6.481  -2.132  1.00  0.00           H  
HETATM   83  H21 UNL     1       1.737   4.704  -1.867  1.00  0.00           H  
HETATM   84  H22 UNL     1       0.150   4.699  -3.699  1.00  0.00           H  
HETATM   85  H23 UNL     1       0.445   6.508  -3.942  1.00  0.00           H  
HETATM   86  H24 UNL     1      -0.470   5.247  -1.338  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.080   6.940  -1.628  1.00  0.00           H  
HETATM   88  H26 UNL     1      -1.967   7.172  -3.199  1.00  0.00           H  
HETATM   89  H27 UNL     1      -2.520   6.722  -1.595  1.00  0.00           H  
HETATM   90  H28 UNL     1      -2.399   4.933  -4.126  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.790   5.575  -3.263  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.885   3.407  -2.123  1.00  0.00           H  
HETATM   93  H31 UNL     1      -3.432   3.165  -2.925  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.429   3.985   1.419  1.00  0.00           H  
HETATM   95  H33 UNL     1      -4.348   2.246   2.985  1.00  0.00           H  
HETATM   96  H34 UNL     1      -4.243   0.941   1.749  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.063   0.679   2.437  1.00  0.00           H  
HETATM   98  H36 UNL     1      -0.135   2.025   3.677  1.00  0.00           H  
HETATM   99  H37 UNL     1      -0.641  -0.967   4.184  1.00  0.00           H  
HETATM  100  H38 UNL     1      -0.825   0.318   5.406  1.00  0.00           H  
HETATM  101  H39 UNL     1       1.507   0.953   5.153  1.00  0.00           H  
HETATM  102  H40 UNL     1       1.766  -0.170   3.824  1.00  0.00           H  
HETATM  103  H41 UNL     1       1.090  -0.775   6.834  1.00  0.00           H  
HETATM  104  H42 UNL     1       2.418  -2.730   6.541  1.00  0.00           H  
HETATM  105  H43 UNL     1       2.819  -1.782   3.570  1.00  0.00           H  
HETATM  106  H44 UNL     1       3.942  -2.679   4.589  1.00  0.00           H  
HETATM  107  H45 UNL     1       1.213  -3.876   3.865  1.00  0.00           H  
HETATM  108  H46 UNL     1       2.494  -5.902   3.325  1.00  0.00           H  
HETATM  109  H47 UNL     1       5.031  -4.618   4.436  1.00  0.00           H  
HETATM  110  H48 UNL     1       4.892  -6.173   3.647  1.00  0.00           H  
HETATM  111  H49 UNL     1       6.335  -4.592   2.404  1.00  0.00           H  
HETATM  112  H50 UNL     1       5.548  -3.764   0.425  1.00  0.00           H  
HETATM  113  H51 UNL     1       3.262  -4.629  -0.137  1.00  0.00           H  
HETATM  114  H52 UNL     1       2.641  -4.354   1.521  1.00  0.00           H  
HETATM  115  H53 UNL     1       3.289  -1.811   1.327  1.00  0.00           H  
HETATM  116  H54 UNL     1       2.542  -1.081  -0.790  1.00  0.00           H  
HETATM  117  H55 UNL     1       2.736  -4.072  -1.721  1.00  0.00           H  
HETATM  118  H56 UNL     1       2.985  -2.618  -2.712  1.00  0.00           H  
HETATM  119  H57 UNL     1       0.734  -3.615  -2.985  1.00  0.00           H  
HETATM  120  H58 UNL     1       0.388  -3.132  -1.254  1.00  0.00           H  
HETATM  121  H59 UNL     1       0.800  -0.801  -1.699  1.00  0.00           H  
HETATM  122  H60 UNL     1       1.306  -1.195  -3.438  1.00  0.00           H  
HETATM  123  H61 UNL     1      -0.931  -2.005  -3.899  1.00  0.00           H  
HETATM  124  H62 UNL     1      -1.437  -1.757  -2.192  1.00  0.00           H  
HETATM  125  H63 UNL     1      -0.334   0.758  -2.922  1.00  0.00           H  
HETATM  126  H64 UNL     1      -2.071   0.377  -2.970  1.00  0.00           H  
HETATM  127  H65 UNL     1      -1.027   0.163  -4.472  1.00  0.00           H  
HETATM  128  H66 UNL     1      -6.401   2.720   1.823  1.00  0.00           H  
HETATM  129  H67 UNL     1      -6.414   3.445   0.189  1.00  0.00           H  
HETATM  130  H68 UNL     1      -7.661   1.968  -1.990  1.00  0.00           H  
HETATM  131  H69 UNL     1      -7.125   0.298   2.183  1.00  0.00           H  
HETATM  132  H70 UNL     1      -9.378  -1.659   2.787  1.00  0.00           H  
HETATM  133  H71 UNL     1     -10.070   0.403   3.798  1.00  0.00           H  
HETATM  134  H72 UNL     1      -7.160  -0.058   4.135  1.00  0.00           H  
HETATM  135  H73 UNL     1      -9.354  -1.250   5.581  1.00  0.00           H  
HETATM  136  H74 UNL     1      -7.760  -2.872   4.886  1.00  0.00           H  
HETATM  137  H75 UNL     1      -5.881  -1.228   5.428  1.00  0.00           H  
HETATM  138  H76 UNL     1      -6.116  -3.472   2.978  1.00  0.00           H  
HETATM  139  H77 UNL     1      -7.808  -4.520   2.297  1.00  0.00           H  
HETATM  140  H78 UNL     1      -5.661  -1.394   2.132  1.00  0.00           H  
HETATM  141  H79 UNL     1      -6.050  -1.789   0.062  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   92   93
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   46   94
CONECT   22   23   95   96
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   97   98
CONECT   27   28   99  100
CONECT   28   29  101  102
CONECT   29   30   30  103
CONECT   30   31  104
CONECT   31   32  105  106
CONECT   32   33   34  107
CONECT   33   34
CONECT   34   35  108
CONECT   35   36  109  110
CONECT   36   37   37  111
CONECT   37   38  112
CONECT   38   39  113  114
CONECT   39   40   40  115
CONECT   40   41  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45  125  126  127
CONECT   46   47  128  129
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  130
CONECT   51   52
CONECT   52   53   61  131
CONECT   53   54   55  132
CONECT   54  133
CONECT   55   56   57  134
CONECT   56  135
CONECT   57   58   59  136
CONECT   58  137
CONECT   59   60   61  138
CONECT   60  139
CONECT   61   62  140
CONECT   62  141
END
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SMILES for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for HMDB0276653 (PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)))

InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(49)59-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)35-57-40(48)33-29-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-10,14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b13-11-,16-15-,19-12-,27-23-,28-25-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateGenerator
Chemical FormulaC47H79O14P
Average Molecular Weight899.109
Monoisotopic Molecular Weight898.520744222
IUPAC Name[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30-34-41(49)59-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)35-57-40(48)33-29-26-25-28-32-39-38(60-39)31-27-23-21-19-12-10-8-6-4-2/h11-13,15-16,19,23,25,27-28,37-39,42-47,50-54H,3-10,14,17-18,20-22,24,26,29-36H2,1-2H3,(H,55,56)/b13-11-,16-15-,19-12-,27-23-,28-25-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1
InChI KeySTTWRXVWFZZXTH-VCNYZQQCSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
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
logP6.62ALOGPS
logP8.55ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area222.04 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity243.28 m³·mol⁻¹ChemAxon
Polarizability101.25 ųChemAxon
Number of Rings2ChemAxon
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]+293.8132859911
AllCCS[M+H-H2O]+294.12732859911
AllCCS[M+Na]+293.37832859911
AllCCS[M+NH4]+293.4832859911
AllCCS[M-H]-286.99432859911
AllCCS[M+Na-2H]-294.09832859911
AllCCS[M+HCOO]-301.85932859911
DeepCCS[M+H]+273.32230932474
DeepCCS[M-H]-271.56230932474
DeepCCS[M-2H]-305.59630932474
DeepCCS[M+Na]+279.37330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC5293.9Standard polar33892256
PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC5232.0Standard non polar33892256
PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z))[H][C@@](COC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC6320.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)) 10V, Negative-QTOFsplash10-0002-0000000090-16227e061ac4e407da622021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)) 20V, Negative-QTOFsplash10-0002-0000000090-16227e061ac4e407da622021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:3(5Z,11Z,14Z)-O(8,9)/18:2(9Z,12Z)) 40V, Negative-QTOFsplash10-05ri-0060907010-9e10ba4c20c3cd676bd02021-09-28Wishart 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