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Showing metabocard for PI(18:1(9Z)-O(12,13)/20:1(11Z)) (HMDB0277126)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 07:07:22 UTC
Update Date2022-11-30 20:01:06 UTC
HMDB IDHMDB0277126
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(18:1(9Z)-O(12,13)/20:1(11Z))
DescriptionPI(18:1(9Z)-O(12,13)/20:1(11Z)) 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(18:1(9Z)-O(12,13)/20:1(11Z)), in particular, consists of one chain of 12,13-epoxy-octadecenoyl at the C-1 position and one chain of 11Z-eicosenoyl 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 HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

PI(18:1(9Z)-O(12,13)/20:1(11Z))
  Mrv1652309132109072D          

 63 64  0  0  1  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.6563    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    0.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8974    2.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    0.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1924    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1887   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
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  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
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 17 18  1  0  0  0  0
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 62 63  1  0  0  0  0
M  END
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3D MOL for HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

HMDB0277126
     RDKit          3D
PI(18:1(9Z)-O(12,13)/20:1(11Z))
147148  0  0  0  0  0  0  0  0999 V2000
    0.5492    6.9253   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    6.6455   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    6.5382   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    5.4080   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    5.4128   -3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    4.3825   -4.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    2.9596   -3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    2.6451   -2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.2353   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.8375   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.6899   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.3059    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    2.1639    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.7428    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.7100    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    2.5888    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.2958    3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    1.4647    4.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.4003    5.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.9579    4.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -1.7674    5.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -1.5309    3.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -2.8952    3.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0724   -3.7096    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -3.6259    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -4.5307    3.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -5.3736    2.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -4.4737    4.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -5.6634    4.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -5.3828    5.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -4.2709    4.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -4.4157    3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -4.7941    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -3.9883    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -4.6295    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -3.9961   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.5813   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -1.9362   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -2.4905   -2.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -1.0244   -2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.2295   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.7095   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.3836   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.1586   -2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    2.8187   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.9991    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -2.2392    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.2004    1.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9772   -1.9530    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522   -3.7129    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174   -0.9851    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1862   -1.0680   -0.7053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0277    0.1378   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3916   -0.1596   -0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    0.9754   -1.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4231    2.2636   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    0.9677   -2.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5934    1.7948   -3.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377   -0.4546   -3.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225   -0.4953   -3.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -1.4483   -1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1278   -1.7981   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    7.5269   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    7.4990   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    5.9756   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    7.4200   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    5.6595   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    7.4978   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.4275   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.4539   -3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    4.4662   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    5.4224   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    6.4154   -3.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    4.5720   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    4.5163   -5.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.3229   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    2.7045   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    3.3687   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.7833   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    0.4385   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -0.2456   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5908   -3.3149    4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -3.4573    3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -5.1827    4.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

PI(18:1(9Z)-O(12,13)/20:1(11Z))
  Mrv1652309132109072D          

 63 64  0  0  1  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.6563    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    2.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    0.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6117    1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8974    2.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    1.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1831    0.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7642    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4783    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4783    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1924    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9066    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6207    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3348    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0490    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7631    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6508   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6181   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3322   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0463   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7605   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4746   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1887   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9  4  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 12  1  1  0  0  0
 18 19  1  0  0  0  0
 18 13  1  6  0  0  0
 19 20  1  0  0  0  0
 19 16  1  1  0  0  0
 20 21  1  0  0  0  0
 20 15  1  6  0  0  0
 21 22  1  0  0  0  0
 21 14  1  6  0  0  0
 22  7  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0277126

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CC1OC1CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-30-34-41(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)33-29-25-22-20-19-21-24-28-32-39-38(60-39)31-27-6-4-2/h12-13,24,28,37-39,42-47,50-54H,3-11,14-23,25-27,29-36H2,1-2H3,(H,55,56)/b13-12-,28-24-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
SUOBDIHCEITNQD-SIPYXMJXSA-N

> <FORMULA>
C47H85O14P

> <MOLECULAR_WEIGHT>
905.157

> <EXACT_MASS>
904.567694415

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43478524133732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
9.637706005000002

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332556434563347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
222.03999999999996

> <JCHEM_REFRACTIVITY>
239.92790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-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 HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

HMDB0277126
     RDKit          3D
PI(18:1(9Z)-O(12,13)/20:1(11Z))
147148  0  0  0  0  0  0  0  0999 V2000
    0.5492    6.9253   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    6.6455   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    6.5382   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    5.4080   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    5.4128   -3.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    4.3825   -4.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    2.9596   -3.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    2.6451   -2.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.2353   -2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.8375   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.6899   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.3059    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    2.1639    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    1.7428    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    2.7100    2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    2.5888    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.2958    3.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904    1.4647    4.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.4003    5.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -0.9579    4.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -1.7674    5.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -1.5309    3.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -2.8952    3.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0724   -3.7096    3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -3.6259    4.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -4.5307    3.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -5.3736    2.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -4.4737    4.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -5.6634    4.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -5.3828    5.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -4.2709    4.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -4.4157    3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495   -4.7941    2.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -3.9883    1.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -4.6295    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -3.9961   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -2.5813   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -1.9362   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -2.4905   -2.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -1.0244   -2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.2295   -2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.7095   -3.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.3836   -3.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.1586   -2.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    2.8187   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -2.9991    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932   -2.2392    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.2004    1.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9772   -1.9530    2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7522   -3.7129    0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3174   -0.9851    0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1862   -1.0680   -0.7053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0277    0.1378   -0.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3916   -0.1596   -0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    0.9754   -1.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4231    2.2636   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5387    0.9677   -2.5507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5934    1.7948   -3.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377   -0.4546   -3.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1225   -0.4953   -3.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4506   -1.4483   -1.9360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1278   -1.7981   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    7.5269   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    7.4990   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    5.9756   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    7.4200   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    5.6595   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    7.4978   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.4275   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    5.4539   -3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    4.4662   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    5.4224   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    6.4154   -3.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    4.5720   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    4.5163   -5.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.3229   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    2.7045   -3.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    3.3687   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.7833   -3.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    0.4385   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -0.2456   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442    2.7593   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    1.4818    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    1.4951   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    0.2444    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    3.2304    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.9625    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.7409    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.8065    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    3.7547    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    2.6096    3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    3.4094    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    2.6543    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    1.2120    4.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.4202    3.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.5655    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    2.4956    4.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910    0.7470    5.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.3345    6.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -3.2872    4.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -4.8055    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -3.4491    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   -4.4684    5.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -3.5037    4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -6.5404    5.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -6.0075    3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -6.3305    5.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -5.1534    6.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -4.0315    5.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -3.3149    4.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -3.4573    3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -5.1827    4.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -4.7609    1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -5.9079    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.9577    2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -2.9491    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -5.7116    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -4.5891   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -2.4864   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -2.0375    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.8178   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.8736   -3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.3114   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -0.8768   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.0854   -4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.4196   -3.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7468   -2.4128   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  0
 10 81  1  0
 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 13 86  1  0
 13 87  1  0
 14 88  1  0
 14 89  1  0
 15 90  1  0
 15 91  1  0
 16 92  1  0
 16 93  1  0
 17 94  1  0
 17 95  1  0
 18 96  1  0
 18 97  1  0
 19 98  1  0
 19 99  1  0
 23100  1  1
 24101  1  0
 24102  1  0
 28103  1  0
 28104  1  0
 29105  1  0
 29106  1  0
 30107  1  0
 30108  1  0
 31109  1  0
 31110  1  0
 32111  1  0
 32112  1  0
 33113  1  0
 33114  1  0
 34115  1  0
 34116  1  0
 35117  1  0
 36118  1  0
 37119  1  0
 37120  1  0
 38121  1  0
 40122  1  0
 41123  1  0
 41124  1  0
 42125  1  0
 42126  1  0
 43127  1  0
 43128  1  0
 44129  1  0
 44130  1  0
 45131  1  0
 45132  1  0
 45133  1  0
 46134  1  0
 46135  1  0
 50136  1  0
 52137  1  1
 53138  1  1
 54139  1  0
 55140  1  6
 56141  1  0
 57142  1  1
 58143  1  0
 59144  1  6
 60145  1  0
 61146  1  6
 62147  1  0
M  END
Download

PDB for HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:1(9Z)-O(12,13)/20:1(11Z))                   
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      -3.114   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.879   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       0.879   3.748   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   3.748   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       2.209   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.209   1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.423   1.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.423   2.877   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   1.437   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   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.421   1.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.087   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.627   1.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.960   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.293   1.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -23.293   2.877   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -24.626   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.959   1.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.292   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.625   1.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -29.958   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -31.291   1.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.549  -1.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -19.881  -1.434   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.421  -1.434   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.088  -1.434   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -25.421  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -26.754  -1.434   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -28.087  -0.662   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -29.420  -1.434   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -30.753  -0.662   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -32.086  -1.434   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   43                                                       
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                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   37                                                       
CONECT   37   35   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43    6   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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 HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

COMPND    HMDB0277126
HETATM    1  C1  UNL     1       0.549   6.925  -2.373  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.524   6.646  -1.252  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.910   6.538  -1.841  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.028   5.408  -2.851  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.430   5.413  -3.365  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.775   4.383  -4.371  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.634   2.960  -3.939  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.490   2.645  -2.734  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.379   1.235  -2.370  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.924   0.837  -1.208  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.456   1.690  -0.107  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.995   1.306   0.195  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.450   2.164   1.280  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.992   1.743   1.579  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.520   2.710   2.633  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.826   2.589   3.135  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.165   1.296   3.890  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.590   1.465   4.395  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.074   0.400   5.237  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.247  -0.958   4.762  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.786  -1.767   5.651  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.957  -1.531   3.560  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.277  -2.895   3.374  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.072  -3.710   3.100  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.035  -3.626   4.030  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.032  -4.531   3.836  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.020  -5.374   2.912  1.00  0.00           O  
HETATM   28  C24 UNL     1       1.201  -4.474   4.748  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.130  -5.663   4.624  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.340  -5.383   5.472  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.186  -4.271   4.993  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.993  -4.416   3.776  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.449  -4.794   2.479  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.374  -3.988   1.837  1.00  0.00           C  
HETATM   35  C31 UNL     1       2.996  -4.629   0.535  1.00  0.00           C  
HETATM   36  C32 UNL     1       2.985  -3.996  -0.596  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.314  -2.581  -0.856  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.065  -1.936  -1.405  1.00  0.00           C  
HETATM   39  O5  UNL     1       1.616  -2.490  -2.605  1.00  0.00           O  
HETATM   40  C35 UNL     1       1.982  -1.024  -2.537  1.00  0.00           C  
HETATM   41  C36 UNL     1       0.692  -0.230  -2.646  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.641   0.710  -3.805  1.00  0.00           C  
HETATM   43  C38 UNL     1      -0.710   1.384  -3.782  1.00  0.00           C  
HETATM   44  C39 UNL     1      -0.969   2.159  -2.534  1.00  0.00           C  
HETATM   45  C40 UNL     1      -2.332   2.819  -2.567  1.00  0.00           C  
HETATM   46  C41 UNL     1      -4.291  -2.999   2.218  1.00  0.00           C  
HETATM   47  O6  UNL     1      -5.393  -2.239   2.647  1.00  0.00           O  
HETATM   48  P1  UNL     1      -6.628  -2.200   1.520  1.00  0.00           P  
HETATM   49  O7  UNL     1      -7.977  -1.953   2.202  1.00  0.00           O  
HETATM   50  O8  UNL     1      -6.752  -3.713   0.776  1.00  0.00           O  
HETATM   51  O9  UNL     1      -6.317  -0.985   0.386  1.00  0.00           O  
HETATM   52  C42 UNL     1      -7.186  -1.068  -0.705  1.00  0.00           C  
HETATM   53  C43 UNL     1      -8.028   0.138  -0.729  1.00  0.00           C  
HETATM   54  O10 UNL     1      -9.392  -0.160  -0.522  1.00  0.00           O  
HETATM   55  C44 UNL     1      -7.952   0.975  -1.964  1.00  0.00           C  
HETATM   56  O11 UNL     1      -8.423   2.264  -1.821  1.00  0.00           O  
HETATM   57  C45 UNL     1      -6.539   0.968  -2.551  1.00  0.00           C  
HETATM   58  O12 UNL     1      -6.593   1.795  -3.671  1.00  0.00           O  
HETATM   59  C46 UNL     1      -6.338  -0.455  -3.025  1.00  0.00           C  
HETATM   60  O13 UNL     1      -5.122  -0.495  -3.714  1.00  0.00           O  
HETATM   61  C47 UNL     1      -6.451  -1.448  -1.936  1.00  0.00           C  
HETATM   62  O14 UNL     1      -5.128  -1.798  -1.567  1.00  0.00           O  
HETATM   63  H1  UNL     1      -0.321   7.527  -2.021  1.00  0.00           H  
HETATM   64  H2  UNL     1       1.101   7.499  -3.157  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.184   5.976  -2.778  1.00  0.00           H  
HETATM   66  H4  UNL     1       1.487   7.420  -0.461  1.00  0.00           H  
HETATM   67  H5  UNL     1       1.215   5.660  -0.809  1.00  0.00           H  
HETATM   68  H6  UNL     1       3.182   7.498  -2.373  1.00  0.00           H  
HETATM   69  H7  UNL     1       3.637   6.427  -1.030  1.00  0.00           H  
HETATM   70  H8  UNL     1       2.255   5.454  -3.612  1.00  0.00           H  
HETATM   71  H9  UNL     1       2.898   4.466  -2.240  1.00  0.00           H  
HETATM   72  H10 UNL     1       5.131   5.422  -2.495  1.00  0.00           H  
HETATM   73  H11 UNL     1       4.599   6.415  -3.864  1.00  0.00           H  
HETATM   74  H12 UNL     1       5.806   4.572  -4.750  1.00  0.00           H  
HETATM   75  H13 UNL     1       4.105   4.516  -5.258  1.00  0.00           H  
HETATM   76  H14 UNL     1       5.018   2.323  -4.774  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.577   2.705  -3.819  1.00  0.00           H  
HETATM   78  H16 UNL     1       5.404   3.369  -1.922  1.00  0.00           H  
HETATM   79  H17 UNL     1       6.557   2.783  -3.113  1.00  0.00           H  
HETATM   80  H18 UNL     1       5.685   0.438  -3.076  1.00  0.00           H  
HETATM   81  H19 UNL     1       4.886  -0.246  -1.012  1.00  0.00           H  
HETATM   82  H20 UNL     1       4.444   2.759  -0.285  1.00  0.00           H  
HETATM   83  H21 UNL     1       4.989   1.482   0.860  1.00  0.00           H  
HETATM   84  H22 UNL     1       2.467   1.495  -0.779  1.00  0.00           H  
HETATM   85  H23 UNL     1       2.993   0.244   0.469  1.00  0.00           H  
HETATM   86  H24 UNL     1       2.486   3.230   0.972  1.00  0.00           H  
HETATM   87  H25 UNL     1       2.982   1.962   2.240  1.00  0.00           H  
HETATM   88  H26 UNL     1       1.050   0.741   2.008  1.00  0.00           H  
HETATM   89  H27 UNL     1       0.380   1.806   0.641  1.00  0.00           H  
HETATM   90  H28 UNL     1       0.683   3.755   2.230  1.00  0.00           H  
HETATM   91  H29 UNL     1       1.281   2.610   3.475  1.00  0.00           H  
HETATM   92  H30 UNL     1      -1.027   3.409   3.895  1.00  0.00           H  
HETATM   93  H31 UNL     1      -1.596   2.654   2.321  1.00  0.00           H  
HETATM   94  H32 UNL     1      -0.449   1.212   4.717  1.00  0.00           H  
HETATM   95  H33 UNL     1      -1.138   0.420   3.242  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.280   1.565   3.490  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.694   2.496   4.868  1.00  0.00           H  
HETATM   98  H36 UNL     1      -4.091   0.747   5.658  1.00  0.00           H  
HETATM   99  H37 UNL     1      -2.492   0.335   6.236  1.00  0.00           H  
HETATM  100  H38 UNL     1      -3.737  -3.287   4.301  1.00  0.00           H  
HETATM  101  H39 UNL     1      -2.313  -4.805   2.979  1.00  0.00           H  
HETATM  102  H40 UNL     1      -1.607  -3.449   2.103  1.00  0.00           H  
HETATM  103  H41 UNL     1       0.770  -4.468   5.792  1.00  0.00           H  
HETATM  104  H42 UNL     1       1.708  -3.504   4.658  1.00  0.00           H  
HETATM  105  H43 UNL     1       1.618  -6.540   5.155  1.00  0.00           H  
HETATM  106  H44 UNL     1       2.311  -6.008   3.624  1.00  0.00           H  
HETATM  107  H45 UNL     1       3.937  -6.331   5.629  1.00  0.00           H  
HETATM  108  H46 UNL     1       2.957  -5.153   6.510  1.00  0.00           H  
HETATM  109  H47 UNL     1       4.935  -4.032   5.847  1.00  0.00           H  
HETATM  110  H48 UNL     1       3.591  -3.315   4.903  1.00  0.00           H  
HETATM  111  H49 UNL     1       5.608  -3.457   3.590  1.00  0.00           H  
HETATM  112  H50 UNL     1       5.818  -5.183   4.017  1.00  0.00           H  
HETATM  113  H51 UNL     1       5.342  -4.761   1.713  1.00  0.00           H  
HETATM  114  H52 UNL     1       4.236  -5.908   2.459  1.00  0.00           H  
HETATM  115  H53 UNL     1       2.477  -3.958   2.431  1.00  0.00           H  
HETATM  116  H54 UNL     1       3.725  -2.949   1.622  1.00  0.00           H  
HETATM  117  H55 UNL     1       2.716  -5.712   0.556  1.00  0.00           H  
HETATM  118  H56 UNL     1       2.695  -4.589  -1.483  1.00  0.00           H  
HETATM  119  H57 UNL     1       4.157  -2.486  -1.593  1.00  0.00           H  
HETATM  120  H58 UNL     1       3.599  -2.037   0.040  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.287  -1.818  -0.595  1.00  0.00           H  
HETATM  122  H60 UNL     1       2.766  -0.874  -3.279  1.00  0.00           H  
HETATM  123  H61 UNL     1       0.610   0.311  -1.675  1.00  0.00           H  
HETATM  124  H62 UNL     1      -0.189  -0.877  -2.700  1.00  0.00           H  
HETATM  125  H63 UNL     1       0.696   0.085  -4.743  1.00  0.00           H  
HETATM  126  H64 UNL     1       1.470   1.420  -3.845  1.00  0.00           H  
HETATM  127  H65 UNL     1      -0.868   1.999  -4.708  1.00  0.00           H  
HETATM  128  H66 UNL     1      -1.530   0.603  -3.835  1.00  0.00           H  
HETATM  129  H67 UNL     1      -0.199   2.955  -2.448  1.00  0.00           H  
HETATM  130  H68 UNL     1      -0.991   1.470  -1.669  1.00  0.00           H  
HETATM  131  H69 UNL     1      -2.811   2.669  -3.571  1.00  0.00           H  
HETATM  132  H70 UNL     1      -2.226   3.891  -2.360  1.00  0.00           H  
HETATM  133  H71 UNL     1      -3.011   2.401  -1.793  1.00  0.00           H  
HETATM  134  H72 UNL     1      -4.546  -4.053   2.038  1.00  0.00           H  
HETATM  135  H73 UNL     1      -3.795  -2.558   1.342  1.00  0.00           H  
HETATM  136  H74 UNL     1      -7.505  -4.259   1.148  1.00  0.00           H  
HETATM  137  H75 UNL     1      -7.861  -1.949  -0.466  1.00  0.00           H  
HETATM  138  H76 UNL     1      -7.781   0.836   0.128  1.00  0.00           H  
HETATM  139  H77 UNL     1      -9.451  -1.105  -0.254  1.00  0.00           H  
HETATM  140  H78 UNL     1      -8.591   0.488  -2.736  1.00  0.00           H  
HETATM  141  H79 UNL     1      -8.146   2.687  -0.951  1.00  0.00           H  
HETATM  142  H80 UNL     1      -5.790   1.269  -1.824  1.00  0.00           H  
HETATM  143  H81 UNL     1      -6.073   2.609  -3.586  1.00  0.00           H  
HETATM  144  H82 UNL     1      -7.137  -0.626  -3.799  1.00  0.00           H  
HETATM  145  H83 UNL     1      -4.931   0.372  -4.151  1.00  0.00           H  
HETATM  146  H84 UNL     1      -6.854  -2.396  -2.405  1.00  0.00           H  
HETATM  147  H85 UNL     1      -4.747  -2.413  -2.242  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   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   96   97
CONECT   19   20   98   99
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   46  100
CONECT   24   25  101  102
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  103  104
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35  115  116
CONECT   35   36   36  117
CONECT   36   37  118
CONECT   37   38  119  120
CONECT   38   39   40  121
CONECT   39   40
CONECT   40   41  122
CONECT   41   42  123  124
CONECT   42   43  125  126
CONECT   43   44  127  128
CONECT   44   45  129  130
CONECT   45  131  132  133
CONECT   46   47  134  135
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  136
CONECT   51   52
CONECT   52   53   61  137
CONECT   53   54   55  138
CONECT   54  139
CONECT   55   56   57  140
CONECT   56  141
CONECT   57   58   59  142
CONECT   58  143
CONECT   59   60   61  144
CONECT   60  145
CONECT   61   62  146
CONECT   62  147
END
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SMILES for HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

[H][C@@](COC(=O)CCCCCCC\C=C/CC1OC1CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0277126 (PI(18:1(9Z)-O(12,13)/20:1(11Z)))

InChI=1S/C47H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-30-34-41(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)33-29-25-22-20-19-21-24-28-32-39-38(60-39)31-27-6-4-2/h12-13,24,28,37-39,42-47,50-54H,3-11,14-23,25-27,29-36H2,1-2H3,(H,55,56)/b13-12-,28-24-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-2-[(11Z)-Icos-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateHMDB
Chemical FormulaC47H85O14P
Average Molecular Weight905.157
Monoisotopic Molecular Weight904.567694415
IUPAC Name[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-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)CCCCCCC\C=C/CC1OC1CCCCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H85O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-26-30-34-41(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)33-29-25-22-20-19-21-24-28-32-39-38(60-39)31-27-6-4-2/h12-13,24,28,37-39,42-47,50-54H,3-11,14-23,25-27,29-36H2,1-2H3,(H,55,56)/b13-12-,28-24-/t37-,38?,39?,42-,43-,44+,45-,46-,47-/m1/s1
InChI KeySUOBDIHCEITNQD-SIPYXMJXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-phosphatidyl-1D-myo-inositols
Alternative Parents
Substituents
  • 1-phosphatidyl-1d-myo-inositol
  • Inositol phosphate
  • Dialkyl phosphate
  • Fatty acid ester
  • Cyclohexanol
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP7.43ALOGPS
logP9.64ChemAxon
logS-6.2ALOGPS
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 Count41ChemAxon
Refractivity239.93 m³·mol⁻¹ChemAxon
Polarizability104.43 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]+300.41132859911
AllCCS[M+H-H2O]+300.76832859911
AllCCS[M+Na]+299.93232859911
AllCCS[M+NH4]+300.04432859911
AllCCS[M-H]-294.25932859911
AllCCS[M+Na-2H]-300.49532859911
AllCCS[M+HCOO]-307.33132859911
DeepCCS[M+H]+286.70730932474
DeepCCS[M-H]-284.88230932474
DeepCCS[M-2H]-318.44430932474
DeepCCS[M+Na]+292.31330932474

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. 9.07 minutes32390414
Predicted by Siyang on May 30, 202225.9075 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.85 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5531.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid194.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid332.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1004.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1451.4 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 Acid1040.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)394.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2683.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1137.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2767.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1018.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid688.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate205.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA296.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:1(9Z)-O(12,13)/20:1(11Z)) 10V, Negative-QTOFsplash10-0udi-0000000009-10a440bc769ee835d83e2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:1(9Z)-O(12,13)/20:1(11Z)) 20V, Negative-QTOFsplash10-0udi-0000000009-10a440bc769ee835d83e2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:1(9Z)-O(12,13)/20:1(11Z)) 40V, Negative-QTOFsplash10-0dis-0006916001-0728b16c931dafffa42e2021-09-28Wishart 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