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Showing metabocard for PIP(TXB2/16:0) (HMDB0278454)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 10:01:27 UTC
Update Date2022-11-30 20:01:45 UTC
HMDB IDHMDB0278454
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(TXB2/16:0)
DescriptionPIP(TXB2/16:0) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are 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. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(TXB2/16:0), in particular, consists of one chain of Thromboxane B2 at the C-1 position and one chain of hexadecanoyl at the C-2 position. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0278454 (PIP(TXB2/16:0))


  Mrv1652309132112012D          

 67 68  0  0  1  0            999 V2000
   -2.7494    0.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9491    3.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 66 67  1  6  0  0  0
M  END
Download

3D MOL for HMDB0278454 (PIP(TXB2/16:0))

HMDB0278454
     RDKit          3D
PIP(TXB2/16:0)
149150  0  0  0  0  0  0  0  0999 V2000
   16.0252    1.8320   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    2.0034   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9650    0.6775   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.9430   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219   -0.2832   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145   -0.8638   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096    0.1140    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210   -0.5113    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -1.7569    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -1.4840    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.4937    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -0.1759    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -1.3883    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -2.0596    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -1.1891    2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -0.6882    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.1124    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0002   -0.6603    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1655   -1.9028    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.7253    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -3.1815    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -4.3742    2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -2.1703    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.1274    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -1.7456    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.7010    3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1185    2.0718   -0.2642 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6950    2.3705    1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4046    1.2738   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.0979   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    2.9803    0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8025    3.0720    1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    3.3697    0.8271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7198    3.8840   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.5238    1.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6635    1.8685    2.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8135    2.3871   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610    0.7569   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9499    2.1943    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8486    2.3907   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157    2.7564   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9668    1.2407   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    1.8148   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    0.0040   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2717   -1.2746   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514   -1.7308   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602    1.0364    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    0.3898   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1320   -0.8520    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245    0.2187    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0278454 (PIP(TXB2/16:0))


  Mrv1652309132112012D          

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M  END
> <DATABASE_ID>
HMDB0278454

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2[C@@H](O)CC(O)O[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-38(49)62-33-30-60-37(48)25-21-18-17-20-24-34-35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(64-66(55,56)57)45(43(54)42(53)40(34)51)65-67(58,59)61-31-33/h17,20,27-28,32-36,39-47,50-54H,3-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b20-17-,28-27+/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1

> <INCHI_KEY>
YSPCMRQVAYCRTA-ZDQGNRJLSA-N

> <FORMULA>
C45H82O20P2

> <MOLECULAR_WEIGHT>
1005.079

> <EXACT_MASS>
1004.487469036

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
105.3652115554608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-(hexadecanoyloxy)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
5.536891822666665

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.886898630930402

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.899012271378619

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3298272066516708

> <JCHEM_POLAR_SURFACE_AREA>
325.96

> <JCHEM_REFRACTIVITY>
245.5415000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-(hexadecanoyloxy)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0278454 (PIP(TXB2/16:0))

HMDB0278454
     RDKit          3D
PIP(TXB2/16:0)
149150  0  0  0  0  0  0  0  0999 V2000
   16.0252    1.8320   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    2.0034   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9650    0.6775   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    0.9430   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219   -0.2832   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145   -0.8638   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096    0.1140    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210   -0.5113    1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800   -1.7569    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -1.4840    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.4937    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -0.1759    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -1.3883    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302   -2.0596    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -1.1891    2.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -0.6882    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.1124    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0002   -0.6603    0.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1655   -1.9028    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.7253    1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -3.1815    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -4.3742    2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -2.1703    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -2.1274    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -1.7456    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -0.7010    3.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    0.3352    3.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463    0.6836    2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    1.5114    1.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0124    1.9864    0.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0979    3.3265    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220    1.1141   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962    1.3423   -1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4345    0.6340   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463    1.2200   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    0.2555   -2.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2761   -1.0613   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036   -1.9644   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -3.2367   -1.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2119   -3.5547   -0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -3.0934   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732   -2.6668   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8375   -2.5721   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1469   -2.1396   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2317   -2.0365    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.2909   -2.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8600   -0.1222   -3.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    1.6443   -1.8109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5784    2.6871   -2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    3.6258   -3.4536 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1832    4.8681   -2.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    2.6773   -4.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    4.0519   -4.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    1.7087   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1992    1.1345   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.0718   -0.2642 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.6950    2.3705    1.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    3.5442   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    1.2738   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.0979   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    2.9803    0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8025    3.0720    1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    3.3697    0.8271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7198    3.8840   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    2.5238    1.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6635    1.8685    2.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8135    2.3871   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610    0.7569   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9499    2.1943    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8486    2.3907   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1157    2.7564   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156    0.3238   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6056   -0.0269   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9668    1.2407   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    1.8148   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9006    0.0040   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3900   -1.0493   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2717   -1.2746   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7514   -1.7308   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1602    1.0364    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679    0.3898   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1320   -0.8520    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7245    0.2187    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -2.0979    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584   -2.5530    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0695   -0.9096    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 55 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 61 19  1  0
 66 30  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  2 71  1  0
  2 72  1  0
  3 73  1  0
  3 74  1  0
  4 75  1  0
  4 76  1  0
  5 77  1  0
  5 78  1  0
  6 79  1  0
  6 80  1  0
  7 81  1  0
  7 82  1  0
  8 83  1  0
  8 84  1  0
  9 85  1  0
  9 86  1  0
 10 87  1  0
 10 88  1  0
 11 89  1  0
 11 90  1  0
 12 91  1  0
 12 92  1  0
 13 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 15 98  1  0
 19 99  1  1
 20100  1  0
 20101  1  0
 24102  1  0
 24103  1  0
 25104  1  0
 25105  1  0
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 26107  1  0
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 29110  1  0
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 30112  1  6
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 61143  1  0
 62144  1  6
 63145  1  0
 64146  1  1
 65147  1  0
 66148  1  1
 67149  1  0
M  END
Download

PDB for HMDB0278454 (PIP(TXB2/16:0))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -5.132   0.362   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.731   1.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.704   2.781   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.317   3.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.706   4.024   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.043   4.965   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.326   4.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.772   6.420   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -0.759   7.602   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -1.240   9.225   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.308   8.205   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.743   7.173   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.241   5.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.913   3.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.245   2.712   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.405   1.619   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.450   0.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.033  -0.280   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.646  -1.118   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.447  -2.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.892  -2.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.318  -2.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.215  -2.019   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.649  -1.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.716  -0.065   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.722   1.100   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.785   2.766   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.236   0.762   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.565   2.041   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.899   1.954   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.991   2.623   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.160   3.913   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.847   2.991   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.824   1.467   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.565   1.324   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.835   2.269   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.781   0.161   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.394  -0.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.642  -1.328   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.236  -1.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.054  -2.575   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.576   5.064   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.403   5.624   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.918   6.277   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.655   6.816   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.298   6.830   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.523   7.835   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.849   6.972   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.420   6.992   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.280   5.653   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.794   6.091   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.956   5.012   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.287   5.874   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.652   5.071   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.924   6.028   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.377   5.378   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.711   6.253   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.177   5.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.478   6.512   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.295   4.693   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.490   6.593   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0       2.169   8.480   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0       3.404   9.559   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.520  10.101   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.007   9.955   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.035   4.985   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.726   6.518   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   66                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   14   43                                                       
CONECT   43   42   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                                                            
CONECT   60    7   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   60   32   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END
Download

3D PDB for HMDB0278454 (PIP(TXB2/16:0))

COMPND    HMDB0278454
HETATM    1  C1  UNL     1      16.025   1.832  -0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.715   2.003  -1.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.965   0.678  -1.088  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.673   0.943  -1.833  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.822  -0.283  -1.951  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.415  -0.864  -0.632  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.610   0.114   0.201  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.221  -0.511   1.520  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.380  -1.757   1.322  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.095  -1.484   0.575  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.261  -0.494   1.333  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.968  -0.176   0.638  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.108  -1.388   0.442  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.730  -2.060   1.726  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.970  -1.189   2.664  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.679  -0.688   2.145  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.970   0.112   2.815  1.00  0.00           O  
HETATM   18  O2  UNL     1       2.225  -1.087   0.921  1.00  0.00           O  
HETATM   19  C17 UNL     1       1.000  -0.660   0.348  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.166  -1.903   0.149  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.092  -2.725   1.258  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.012  -3.181   1.913  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.310  -4.374   2.159  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.990  -2.170   2.402  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.233  -2.127   1.576  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.471  -1.746   2.400  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.142  -0.701   3.368  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.936   0.335   3.531  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.046   0.684   2.681  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.690   1.511   1.426  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.012   1.986   0.885  1.00  0.00           C  
HETATM   32  O5  UNL     1      -7.098   3.327   0.608  1.00  0.00           O  
HETATM   33  C28 UNL     1      -7.522   1.114  -0.266  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.796   1.342  -1.557  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.434   0.634  -2.546  1.00  0.00           O  
HETATM   36  O7  UNL     1      -5.446   1.220  -1.502  1.00  0.00           O  
HETATM   37  C30 UNL     1      -4.867   0.256  -2.316  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.276  -1.061  -1.744  1.00  0.00           C  
HETATM   39  C32 UNL     1      -6.004  -1.964  -2.355  1.00  0.00           C  
HETATM   40  C33 UNL     1      -6.334  -3.237  -1.659  1.00  0.00           C  
HETATM   41  O8  UNL     1      -5.212  -3.555  -0.866  1.00  0.00           O  
HETATM   42  C34 UNL     1      -7.491  -3.093  -0.722  1.00  0.00           C  
HETATM   43  C35 UNL     1      -8.773  -2.667  -1.357  1.00  0.00           C  
HETATM   44  C36 UNL     1      -9.838  -2.572  -0.285  1.00  0.00           C  
HETATM   45  C37 UNL     1     -11.147  -2.140  -0.915  1.00  0.00           C  
HETATM   46  C38 UNL     1     -12.232  -2.036   0.130  1.00  0.00           C  
HETATM   47  C39 UNL     1      -3.356   0.291  -2.225  1.00  0.00           C  
HETATM   48  O9  UNL     1      -2.860  -0.122  -3.461  1.00  0.00           O  
HETATM   49  C40 UNL     1      -2.821   1.644  -1.811  1.00  0.00           C  
HETATM   50  O10 UNL     1      -3.578   2.687  -2.271  1.00  0.00           O  
HETATM   51  P1  UNL     1      -2.816   3.626  -3.454  1.00  0.00           P  
HETATM   52  O11 UNL     1      -2.183   4.868  -2.880  1.00  0.00           O  
HETATM   53  O12 UNL     1      -1.570   2.677  -4.122  1.00  0.00           O  
HETATM   54  O13 UNL     1      -3.942   4.052  -4.641  1.00  0.00           O  
HETATM   55  C41 UNL     1      -2.460   1.709  -0.343  1.00  0.00           C  
HETATM   56  O14 UNL     1      -1.199   1.135  -0.106  1.00  0.00           O  
HETATM   57  P2  UNL     1       0.118   2.072  -0.264  1.00  0.00           P  
HETATM   58  O15 UNL     1       0.695   2.370   1.128  1.00  0.00           O  
HETATM   59  O16 UNL     1      -0.091   3.544  -1.021  1.00  0.00           O  
HETATM   60  O17 UNL     1       1.405   1.274  -1.065  1.00  0.00           O  
HETATM   61  C42 UNL     1       1.292  -0.098  -1.008  1.00  0.00           C  
HETATM   62  C43 UNL     1      -2.660   2.980   0.340  1.00  0.00           C  
HETATM   63  O18 UNL     1      -1.802   3.072   1.456  1.00  0.00           O  
HETATM   64  C44 UNL     1      -4.022   3.370   0.827  1.00  0.00           C  
HETATM   65  O19 UNL     1      -4.720   3.884  -0.237  1.00  0.00           O  
HETATM   66  C45 UNL     1      -4.701   2.524   1.798  1.00  0.00           C  
HETATM   67  O20 UNL     1      -3.664   1.869   2.517  1.00  0.00           O  
HETATM   68  H1  UNL     1      16.814   2.387  -0.892  1.00  0.00           H  
HETATM   69  H2  UNL     1      16.261   0.757  -0.317  1.00  0.00           H  
HETATM   70  H3  UNL     1      15.950   2.194   0.710  1.00  0.00           H  
HETATM   71  H4  UNL     1      14.849   2.391  -2.082  1.00  0.00           H  
HETATM   72  H5  UNL     1      14.116   2.756  -0.474  1.00  0.00           H  
HETATM   73  H6  UNL     1      13.816   0.324  -0.060  1.00  0.00           H  
HETATM   74  H7  UNL     1      14.606  -0.027  -1.617  1.00  0.00           H  
HETATM   75  H8  UNL     1      12.967   1.241  -2.863  1.00  0.00           H  
HETATM   76  H9  UNL     1      12.132   1.815  -1.413  1.00  0.00           H  
HETATM   77  H10 UNL     1      10.901   0.004  -2.501  1.00  0.00           H  
HETATM   78  H11 UNL     1      12.390  -1.049  -2.505  1.00  0.00           H  
HETATM   79  H12 UNL     1      12.272  -1.275  -0.063  1.00  0.00           H  
HETATM   80  H13 UNL     1      10.751  -1.731  -0.847  1.00  0.00           H  
HETATM   81  H14 UNL     1      11.160   1.036   0.417  1.00  0.00           H  
HETATM   82  H15 UNL     1       9.668   0.390  -0.310  1.00  0.00           H  
HETATM   83  H16 UNL     1      11.132  -0.852   2.073  1.00  0.00           H  
HETATM   84  H17 UNL     1       9.725   0.219   2.160  1.00  0.00           H  
HETATM   85  H18 UNL     1       9.092  -2.098   2.345  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.958  -2.553   0.841  1.00  0.00           H  
HETATM   87  H20 UNL     1       8.265  -1.209  -0.471  1.00  0.00           H  
HETATM   88  H21 UNL     1       7.546  -2.462   0.569  1.00  0.00           H  
HETATM   89  H22 UNL     1       7.836   0.475   1.436  1.00  0.00           H  
HETATM   90  H23 UNL     1       7.069  -0.910   2.343  1.00  0.00           H  
HETATM   91  H24 UNL     1       5.420   0.603   1.213  1.00  0.00           H  
HETATM   92  H25 UNL     1       6.153   0.256  -0.371  1.00  0.00           H  
HETATM   93  H26 UNL     1       4.253  -1.108  -0.199  1.00  0.00           H  
HETATM   94  H27 UNL     1       5.698  -2.115  -0.191  1.00  0.00           H  
HETATM   95  H28 UNL     1       4.156  -3.001   1.531  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.667  -2.368   2.233  1.00  0.00           H  
HETATM   97  H30 UNL     1       3.767  -1.739   3.611  1.00  0.00           H  
HETATM   98  H31 UNL     1       4.635  -0.337   2.978  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.502   0.035   1.047  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.813  -1.583  -0.263  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.673  -2.480  -0.671  1.00  0.00           H  
HETATM  102  H35 UNL     1      -1.537  -1.156   2.454  1.00  0.00           H  
HETATM  103  H36 UNL     1      -2.194  -2.453   3.471  1.00  0.00           H  
HETATM  104  H37 UNL     1      -3.065  -1.387   0.761  1.00  0.00           H  
HETATM  105  H38 UNL     1      -3.402  -3.140   1.152  1.00  0.00           H  
HETATM  106  H39 UNL     1      -4.691  -2.681   2.997  1.00  0.00           H  
HETATM  107  H40 UNL     1      -5.337  -1.576   1.773  1.00  0.00           H  
HETATM  108  H41 UNL     1      -3.246  -0.782   3.951  1.00  0.00           H  
HETATM  109  H42 UNL     1      -4.717   0.982   4.401  1.00  0.00           H  
HETATM  110  H43 UNL     1      -6.687  -0.174   2.356  1.00  0.00           H  
HETATM  111  H44 UNL     1      -6.777   1.352   3.227  1.00  0.00           H  
HETATM  112  H45 UNL     1      -5.374   0.701   0.744  1.00  0.00           H  
HETATM  113  H46 UNL     1      -7.833   1.841   1.660  1.00  0.00           H  
HETATM  114  H47 UNL     1      -8.030   3.565   0.484  1.00  0.00           H  
HETATM  115  H48 UNL     1      -8.581   1.437  -0.427  1.00  0.00           H  
HETATM  116  H49 UNL     1      -7.549   0.079   0.069  1.00  0.00           H  
HETATM  117  H50 UNL     1      -6.996   2.430  -1.812  1.00  0.00           H  
HETATM  118  H51 UNL     1      -7.344   1.108  -3.415  1.00  0.00           H  
HETATM  119  H52 UNL     1      -5.179   0.329  -3.377  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.935  -1.278  -0.736  1.00  0.00           H  
HETATM  121  H54 UNL     1      -6.346  -1.747  -3.370  1.00  0.00           H  
HETATM  122  H55 UNL     1      -6.451  -4.080  -2.370  1.00  0.00           H  
HETATM  123  H56 UNL     1      -5.402  -4.309  -0.252  1.00  0.00           H  
HETATM  124  H57 UNL     1      -7.658  -4.045  -0.195  1.00  0.00           H  
HETATM  125  H58 UNL     1      -7.191  -2.358   0.073  1.00  0.00           H  
HETATM  126  H59 UNL     1      -9.062  -3.461  -2.086  1.00  0.00           H  
HETATM  127  H60 UNL     1      -8.702  -1.688  -1.831  1.00  0.00           H  
HETATM  128  H61 UNL     1      -9.994  -3.511   0.255  1.00  0.00           H  
HETATM  129  H62 UNL     1      -9.568  -1.806   0.469  1.00  0.00           H  
HETATM  130  H63 UNL     1     -11.443  -2.949  -1.633  1.00  0.00           H  
HETATM  131  H64 UNL     1     -11.042  -1.211  -1.498  1.00  0.00           H  
HETATM  132  H65 UNL     1     -12.576  -3.033   0.429  1.00  0.00           H  
HETATM  133  H66 UNL     1     -11.867  -1.425   0.980  1.00  0.00           H  
HETATM  134  H67 UNL     1     -13.101  -1.491  -0.314  1.00  0.00           H  
HETATM  135  H68 UNL     1      -2.978  -0.432  -1.472  1.00  0.00           H  
HETATM  136  H69 UNL     1      -2.576  -1.068  -3.467  1.00  0.00           H  
HETATM  137  H70 UNL     1      -1.832   1.720  -2.360  1.00  0.00           H  
HETATM  138  H71 UNL     1      -0.682   2.966  -3.845  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.844   3.915  -4.288  1.00  0.00           H  
HETATM  140  H73 UNL     1      -3.123   0.930   0.141  1.00  0.00           H  
HETATM  141  H74 UNL     1       0.537   4.256  -0.678  1.00  0.00           H  
HETATM  142  H75 UNL     1       2.245  -0.517  -1.368  1.00  0.00           H  
HETATM  143  H76 UNL     1       0.535  -0.392  -1.769  1.00  0.00           H  
HETATM  144  H77 UNL     1      -2.338   3.822  -0.344  1.00  0.00           H  
HETATM  145  H78 UNL     1      -1.532   4.006   1.592  1.00  0.00           H  
HETATM  146  H79 UNL     1      -3.773   4.337   1.410  1.00  0.00           H  
HETATM  147  H80 UNL     1      -4.523   4.806  -0.485  1.00  0.00           H  
HETATM  148  H81 UNL     1      -5.192   3.133   2.625  1.00  0.00           H  
HETATM  149  H82 UNL     1      -3.267   2.465   3.189  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   61   99
CONECT   20   21  100  101
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25  102  103
CONECT   25   26  104  105
CONECT   26   27  106  107
CONECT   27   28   28  108
CONECT   28   29  109
CONECT   29   30  110  111
CONECT   30   31   66  112
CONECT   31   32   33  113
CONECT   32  114
CONECT   33   34  115  116
CONECT   34   35   36  117
CONECT   35  118
CONECT   36   37
CONECT   37   38   47  119
CONECT   38   39   39  120
CONECT   39   40  121
CONECT   40   41   42  122
CONECT   41  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46  132  133  134
CONECT   47   48   49  135
CONECT   48  136
CONECT   49   50   55  137
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  138
CONECT   54  139
CONECT   55   56   62  140
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  141
CONECT   60   61
CONECT   61  142  143
CONECT   62   63   64  144
CONECT   63  145
CONECT   64   65   66  146
CONECT   65  147
CONECT   66   67  148
CONECT   67  149
END
Download

SMILES for HMDB0278454 (PIP(TXB2/16:0))

CCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2[C@@H](O)CC(O)O[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
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INCHI for HMDB0278454 (PIP(TXB2/16:0))

InChI=1S/C45H82O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-38(49)62-33-30-60-37(48)25-21-18-17-20-24-34-35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(64-66(55,56)57)45(43(54)42(53)40(34)51)65-67(58,59)61-31-33/h17,20,27-28,32-36,39-47,50-54H,3-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b20-17-,28-27+/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-(hexadecanoyloxy)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonateGenerator
Chemical FormulaC45H82O20P2
Average Molecular Weight1005.079
Monoisotopic Molecular Weight1004.487469036
IUPAC Name{[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-(hexadecanoyloxy)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonic acid
Traditional Name[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-(hexadecanoyloxy)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1COC(=O)CCC\C=C/C[C@H]2[C@@H](O)CC(O)O[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OC1)[C@H](O)[C@@H](O)[C@@H]2O
InChI Identifier
InChI=1S/C45H82O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-38(49)62-33-30-60-37(48)25-21-18-17-20-24-34-35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(64-66(55,56)57)45(43(54)42(53)40(34)51)65-67(58,59)61-31-33/h17,20,27-28,32-36,39-47,50-54H,3-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b20-17-,28-27+/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1
InChI KeyYSPCMRQVAYCRTA-ZDQGNRJLSA-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
logP2.65ALOGPS
logP5.54ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area325.96 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity245.54 m³·mol⁻¹ChemAxon
Polarizability105.37 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]+305.18232859911
AllCCS[M+H-H2O]+305.51932859911
AllCCS[M+Na]+304.72932859911
AllCCS[M+NH4]+304.83532859911
AllCCS[M-H]-316.14732859911
AllCCS[M+Na-2H]-322.4532859911
AllCCS[M+HCOO]-329.35132859911
DeepCCS[M+H]+302.6830932474
DeepCCS[M-H]-301.00130932474
DeepCCS[M-2H]-335.03330932474
DeepCCS[M+Na]+308.83730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 10V, Positive-QTOFsplash10-0a4r-9000000008-151899dc9b6f530ffa6f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 20V, Positive-QTOFsplash10-052r-5000000019-fbe7215d99e0244a33602021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 40V, Positive-QTOFsplash10-0i01-4400000900-a8473ef1292d1b036b4f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 10V, Negative-QTOFsplash10-0udi-9000000001-b49b50313faeb619c2a62021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 20V, Negative-QTOFsplash10-0ufs-9020000501-97a848dd4545840ac9402021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(TXB2/16:0) 40V, Negative-QTOFsplash10-0002-1000001900-b0c48a5e1f1c698870b82021-10-19Wishart 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