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Showing metabocard for CDP-DG(TXB2/i-17:0) (HMDB0293817)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-17 17:21:49 UTC
Update Date2022-11-30 20:08:44 UTC
HMDB IDHMDB0293817
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(TXB2/i-17:0)
DescriptionCDP-DG(TXB2/i-17:0) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(TXB2/i-17:0), in particular, consists of one chain of one Thromboxane B2 at the C-1 position and one chain of 15-methylhexadecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0293817 (CDP-DG(TXB2/i-17:0))


  Mrv1652309172119222D          

 73 75  0  0  1  0            999 V2000
    2.9338   -1.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0293817 (CDP-DG(TXB2/i-17:0))

HMDB0293817
     RDKit          3D
CDP-DG(TXB2/i-17:0)
158160  0  0  0  0  0  0  0  0999 V2000
  -13.4342   -1.8322   -4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2836   -1.0551   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8100   -0.7491   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2006    0.0662   -3.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    0.4485   -3.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052   -0.6821   -3.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0690   -1.5171   -2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8104    0.3211   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1161   -0.4128    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.1966   -3.0524    3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0293817 (CDP-DG(TXB2/i-17:0))


  Mrv1652309172119222D          

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 72 73  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0293817

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2CC=CCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H85N3O19P2/c1-4-5-17-23-36(53)27-28-40-46(58)47(59)41-34-67-73(63,64)71-72(61,62)66-33-37(68-44(56)26-21-14-12-10-8-6-7-9-11-13-18-22-35(2)3)32-65-43(55)25-20-16-15-19-24-38(39(54)31-45(57)69-40)48(70-41)52-30-29-42(50)51-49(52)60/h15,19,27-30,35-41,45-48,53-54,57-59H,4-14,16-18,20-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b19-15-,28-27+/t36-,37+,38-,39-,40+,41+,45?,46-,47+,48+/m0/s1

> <INCHI_KEY>
GFZVZWUWGQUYMV-OVPGZFIHSA-N

> <FORMULA>
C49H85N3O19P2

> <MOLECULAR_WEIGHT>
1082.169

> <EXACT_MASS>
1081.525251525

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
114.32178949932445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 15-methylhexadecanoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
6.472534617843778

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.271939500432428

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8706406070500865

> <JCHEM_PKA_STRONGEST_BASIC>
0.3349711766901008

> <JCHEM_POLAR_SURFACE_AREA>
333.19

> <JCHEM_REFRACTIVITY>
268.65310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 15-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0293817 (CDP-DG(TXB2/i-17:0))

HMDB0293817
     RDKit          3D
CDP-DG(TXB2/i-17:0)
158160  0  0  0  0  0  0  0  0999 V2000
  -13.4342   -1.8322   -4.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2836   -1.0551   -3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8100   -0.7491   -2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2006    0.0662   -3.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    0.4485   -3.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052   -0.6821   -3.5892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0690   -1.5171   -2.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972   -0.2188   -3.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    0.3211   -2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    0.7888   -2.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1816    2.0839   -2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8984    2.8305   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    4.1558   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    2.8340    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926    2.0895    1.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0468    2.9870    1.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    0.9983    1.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4335    1.1047    2.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.3139    3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    3.2856    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.0667    1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    3.0853    2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.7285    2.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.9133    3.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    3.0084    4.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.0768    3.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -0.1162    3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505    0.0392    1.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3501    0.1975    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    1.3044    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    2.1774    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    1.3895    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    2.5971    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    2.6736   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    1.5459   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786    1.4950   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    0.4040   -2.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -0.9679   -2.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.4001   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7140   -1.3859   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -1.8138    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4736   -1.9140    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3486   -0.7384    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    0.0859   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354    1.1636    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8840    0.4613    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9000    2.0197   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -1.2246    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.6785    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -2.1248   -0.2281 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.4171   -2.8808   -1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -0.6950   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -3.1116    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.8103    1.5872 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7531   -1.6662    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -4.1693    2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -2.4172    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -2.8609    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522   -1.9238   -0.0085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9354   -0.9180    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161   -0.4128    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8861   -1.2313    2.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -2.2737    2.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966   -3.0524    3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296   -2.7846    3.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3940   -3.5442    4.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035   -1.7269    3.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2247   -0.9859    2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.0122    1.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -1.4735   -1.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7329   -2.0058   -2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -0.0380   -1.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1966    0.2306   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4932   -1.1543   -5.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3756   -2.4238   -4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5892   -2.5459   -4.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6142   -1.7650   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8963   -0.1364   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8173   -0.1400   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3344   -1.7284   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2494   -0.5686   -4.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8255    0.9561   -4.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084    1.0511   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4730    1.1617   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9406   -1.3321   -4.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719   -1.3952   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -0.3014   -4.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873    0.3768   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.6306   -3.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9843    2.6330   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239    4.3135   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    3.9264    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    2.6362    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089    1.6575    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5050    3.5960    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742    1.0276    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5238    2.4643    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    4.3464    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.1302    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    3.8746    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    3.7333    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6704   -0.8778    3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -0.5688    3.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.9061    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5826    3.4885    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5595    2.7960   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8760    1.7696   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    1.4137   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    2.4742   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035    0.5996   -3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3245    0.4781   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776   -1.0503   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8410   -2.4415   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9859   -2.6964    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3921   -1.0715    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0341   -0.0298    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8763   -0.4216   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6784    0.7324   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090    1.8000    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9619    0.3626    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9867   -0.5337    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    1.0649    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0023    3.0721   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9771    1.9980   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7975    1.6848   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939   -0.9257   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   -2.0117    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.3806   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -4.9933    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -3.9128    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.8227   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917   -2.5408    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8451   -0.2004    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506   -2.5132    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467   -3.8633    4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0435   -3.9436    5.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3935   -3.7320    4.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.0079   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279   -2.1960   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    0.3993   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.1948   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 28 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 68 69  2  0
 59 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 72 10  1  0
 61 17  1  0
 68 62  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  6
  7 86  1  0
  8 87  1  0
  9 88  1  0
 10 89  1  6
 12 90  1  0
 13 91  1  0
 14 92  1  0
 14 93  1  0
 15 94  1  6
 16 95  1  0
 17 96  1  1
 18 97  1  0
 18 98  1  0
 19 99  1  0
 20100  1  0
 21101  1  0
 21102  1  0
 22103  1  0
 22104  1  0
 23105  1  0
 23106  1  0
 27107  1  0
 27108  1  0
 28109  1  6
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
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 40126  1  0
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 58147  1  0
 58148  1  0
 59149  1  6
 61150  1  6
 63151  1  0
 64152  1  0
 66153  1  0
 66154  1  0
 70155  1  6
 71156  1  0
 72157  1  1
 73158  1  0
M  END
Download

PDB for HMDB0293817 (CDP-DG(TXB2/i-17:0))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0       5.477  -3.094   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.803  -2.205   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.766  -3.343   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.261  -3.014   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.646  -4.933   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.795  -1.546   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.878  -0.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.336  -0.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.710  -1.217   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.582   0.325   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.817   1.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.242   2.765   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.723   4.217   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -3.502   5.774   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.516   7.101   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.152   5.730   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.263   6.742   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.708   6.843   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -1.170   8.452   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.357   8.114   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.641   5.951   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.673   4.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.827   2.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.422   2.234   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.370   0.900   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.902  -0.520   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.581  -0.804   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.904  -2.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.305  -3.515   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.024  -4.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.514  -4.648   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.043  -4.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.326  -3.609   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.020  -2.162   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.199  -0.615   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.798   0.125   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.492   0.257   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.073   0.519   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.454  -0.969   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.132   1.612   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.639   3.289   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.514   4.222   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.041   5.979   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.477   6.676   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.716   5.380   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.641   8.273   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.623   9.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.009  10.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.728  11.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.852  13.395   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.699   4.624   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.408   5.185   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.612   3.851   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.248   5.204   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.644   4.129   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.261   4.907   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.458   3.804   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.650   4.849   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.873   3.861   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.962   5.012   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.322   4.214   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.535   5.227   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.935   4.486   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.185   5.462   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.647   4.844   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.960   5.750   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.451   5.185   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.735   6.077   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.928   3.624   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.592   2.846   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.934   3.497   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       0.911   3.425   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.419   4.246   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   70                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    9   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   72                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   23   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   11   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   41   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0293817 (CDP-DG(TXB2/i-17:0))

COMPND    HMDB0293817
HETATM    1  C1  UNL     1     -13.434  -1.832  -4.392  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.284  -1.055  -3.101  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.810  -0.749  -2.795  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.201   0.066  -3.884  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.781   0.448  -3.702  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.805  -0.682  -3.589  1.00  0.00           C  
HETATM    7  O1  UNL     1      -9.069  -1.517  -2.506  1.00  0.00           O  
HETATM    8  C7  UNL     1      -7.397  -0.219  -3.595  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.810   0.321  -2.495  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.434   0.789  -2.447  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.182   2.084  -2.167  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.898   2.830  -1.330  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.858   4.156  -1.857  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.411   2.834   0.131  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.293   2.089   1.039  1.00  0.00           C  
HETATM   16  O4  UNL     1      -7.047   2.987   1.840  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.826   0.998   1.893  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.433   1.105   2.435  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.102   2.314   3.155  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.317   3.286   2.706  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.060   3.067   1.944  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.818   3.085   2.768  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.133   1.728   2.889  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.104   1.913   3.668  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.193   3.008   4.343  1.00  0.00           O  
HETATM   26  O6  UNL     1       2.168   1.077   3.767  1.00  0.00           O  
HETATM   27  C21 UNL     1       2.448  -0.116   3.127  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.950   0.039   1.703  1.00  0.00           C  
HETATM   29  O7  UNL     1       4.350   0.197   1.673  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.991   1.304   1.109  1.00  0.00           C  
HETATM   31  O8  UNL     1       4.241   2.177   0.619  1.00  0.00           O  
HETATM   32  C24 UNL     1       6.464   1.390   1.117  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.008   2.597   0.423  1.00  0.00           C  
HETATM   34  C26 UNL     1       6.670   2.674  -1.018  1.00  0.00           C  
HETATM   35  C27 UNL     1       7.177   1.546  -1.857  1.00  0.00           C  
HETATM   36  C28 UNL     1       8.679   1.495  -1.793  1.00  0.00           C  
HETATM   37  C29 UNL     1       9.219   0.404  -2.658  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.774  -0.968  -2.288  1.00  0.00           C  
HETATM   39  C31 UNL     1       9.174  -1.400  -0.905  1.00  0.00           C  
HETATM   40  C32 UNL     1      10.714  -1.386  -0.780  1.00  0.00           C  
HETATM   41  C33 UNL     1      11.073  -1.814   0.595  1.00  0.00           C  
HETATM   42  C34 UNL     1      12.474  -1.914   0.984  1.00  0.00           C  
HETATM   43  C35 UNL     1      13.349  -0.738   1.060  1.00  0.00           C  
HETATM   44  C36 UNL     1      13.573   0.086  -0.157  1.00  0.00           C  
HETATM   45  C37 UNL     1      14.635   1.164   0.240  1.00  0.00           C  
HETATM   46  C38 UNL     1      15.884   0.461   0.670  1.00  0.00           C  
HETATM   47  C39 UNL     1      14.900   2.020  -0.990  1.00  0.00           C  
HETATM   48  C40 UNL     1       2.619  -1.225   0.899  1.00  0.00           C  
HETATM   49  O9  UNL     1       1.349  -1.679   1.139  1.00  0.00           O  
HETATM   50  P1  UNL     1       0.506  -2.125  -0.228  1.00  0.00           P  
HETATM   51  O10 UNL     1       1.417  -2.881  -1.168  1.00  0.00           O  
HETATM   52  O11 UNL     1       0.040  -0.695  -1.023  1.00  0.00           O  
HETATM   53  O12 UNL     1      -0.818  -3.112   0.099  1.00  0.00           O  
HETATM   54  P2  UNL     1      -1.502  -2.810   1.587  1.00  0.00           P  
HETATM   55  O13 UNL     1      -0.753  -1.666   2.254  1.00  0.00           O  
HETATM   56  O14 UNL     1      -1.237  -4.169   2.583  1.00  0.00           O  
HETATM   57  O15 UNL     1      -3.108  -2.417   1.496  1.00  0.00           O  
HETATM   58  C41 UNL     1      -3.795  -2.861   0.405  1.00  0.00           C  
HETATM   59  C42 UNL     1      -4.952  -1.924  -0.008  1.00  0.00           C  
HETATM   60  O16 UNL     1      -4.935  -0.918   0.919  1.00  0.00           O  
HETATM   61  C43 UNL     1      -6.116  -0.413   1.358  1.00  0.00           C  
HETATM   62  N1  UNL     1      -6.886  -1.231   2.249  1.00  0.00           N  
HETATM   63  C44 UNL     1      -6.419  -2.274   2.960  1.00  0.00           C  
HETATM   64  C45 UNL     1      -7.197  -3.052   3.793  1.00  0.00           C  
HETATM   65  C46 UNL     1      -8.530  -2.785   3.935  1.00  0.00           C  
HETATM   66  N2  UNL     1      -9.394  -3.544   4.773  1.00  0.00           N  
HETATM   67  N3  UNL     1      -9.003  -1.727   3.215  1.00  0.00           N  
HETATM   68  C47 UNL     1      -8.225  -0.986   2.411  1.00  0.00           C  
HETATM   69  O17 UNL     1      -8.683  -0.012   1.754  1.00  0.00           O  
HETATM   70  C48 UNL     1      -4.771  -1.474  -1.451  1.00  0.00           C  
HETATM   71  O18 UNL     1      -5.733  -2.006  -2.309  1.00  0.00           O  
HETATM   72  C49 UNL     1      -4.507  -0.038  -1.588  1.00  0.00           C  
HETATM   73  O19 UNL     1      -3.197   0.231  -2.073  1.00  0.00           O  
HETATM   74  H1  UNL     1     -13.493  -1.154  -5.269  1.00  0.00           H  
HETATM   75  H2  UNL     1     -14.376  -2.424  -4.324  1.00  0.00           H  
HETATM   76  H3  UNL     1     -12.589  -2.546  -4.487  1.00  0.00           H  
HETATM   77  H4  UNL     1     -13.614  -1.765  -2.289  1.00  0.00           H  
HETATM   78  H5  UNL     1     -13.896  -0.136  -3.087  1.00  0.00           H  
HETATM   79  H6  UNL     1     -11.817  -0.140  -1.866  1.00  0.00           H  
HETATM   80  H7  UNL     1     -11.334  -1.728  -2.668  1.00  0.00           H  
HETATM   81  H8  UNL     1     -11.249  -0.569  -4.822  1.00  0.00           H  
HETATM   82  H9  UNL     1     -11.825   0.956  -4.155  1.00  0.00           H  
HETATM   83  H10 UNL     1      -9.708   1.051  -2.746  1.00  0.00           H  
HETATM   84  H11 UNL     1      -9.473   1.162  -4.509  1.00  0.00           H  
HETATM   85  H12 UNL     1      -8.941  -1.332  -4.502  1.00  0.00           H  
HETATM   86  H13 UNL     1      -8.472  -1.395  -1.740  1.00  0.00           H  
HETATM   87  H14 UNL     1      -6.810  -0.301  -4.471  1.00  0.00           H  
HETATM   88  H15 UNL     1      -7.487   0.377  -1.652  1.00  0.00           H  
HETATM   89  H16 UNL     1      -5.028   0.631  -3.500  1.00  0.00           H  
HETATM   90  H17 UNL     1      -6.984   2.633  -1.262  1.00  0.00           H  
HETATM   91  H18 UNL     1      -6.624   4.314  -2.449  1.00  0.00           H  
HETATM   92  H19 UNL     1      -5.458   3.926   0.436  1.00  0.00           H  
HETATM   93  H20 UNL     1      -4.353   2.636   0.095  1.00  0.00           H  
HETATM   94  H21 UNL     1      -7.109   1.658   0.366  1.00  0.00           H  
HETATM   95  H22 UNL     1      -7.505   3.596   1.207  1.00  0.00           H  
HETATM   96  H23 UNL     1      -6.474   1.028   2.821  1.00  0.00           H  
HETATM   97  H24 UNL     1      -3.729   0.950   1.598  1.00  0.00           H  
HETATM   98  H25 UNL     1      -4.201   0.244   3.136  1.00  0.00           H  
HETATM   99  H26 UNL     1      -4.524   2.464   4.154  1.00  0.00           H  
HETATM  100  H27 UNL     1      -3.586   4.346   2.889  1.00  0.00           H  
HETATM  101  H28 UNL     1      -2.117   2.130   1.368  1.00  0.00           H  
HETATM  102  H29 UNL     1      -2.031   3.875   1.153  1.00  0.00           H  
HETATM  103  H30 UNL     1      -0.067   3.733   2.223  1.00  0.00           H  
HETATM  104  H31 UNL     1      -0.937   3.554   3.768  1.00  0.00           H  
HETATM  105  H32 UNL     1      -0.820   0.972   3.314  1.00  0.00           H  
HETATM  106  H33 UNL     1       0.168   1.460   1.837  1.00  0.00           H  
HETATM  107  H34 UNL     1       1.670  -0.878   3.184  1.00  0.00           H  
HETATM  108  H35 UNL     1       3.333  -0.569   3.680  1.00  0.00           H  
HETATM  109  H36 UNL     1       2.480   0.906   1.231  1.00  0.00           H  
HETATM  110  H37 UNL     1       6.927   0.447   0.722  1.00  0.00           H  
HETATM  111  H38 UNL     1       6.812   1.430   2.189  1.00  0.00           H  
HETATM  112  H39 UNL     1       8.113   2.652   0.569  1.00  0.00           H  
HETATM  113  H40 UNL     1       6.583   3.488   0.938  1.00  0.00           H  
HETATM  114  H41 UNL     1       7.103   3.614  -1.434  1.00  0.00           H  
HETATM  115  H42 UNL     1       5.560   2.796  -1.146  1.00  0.00           H  
HETATM  116  H43 UNL     1       6.700   0.577  -1.631  1.00  0.00           H  
HETATM  117  H44 UNL     1       6.876   1.770  -2.920  1.00  0.00           H  
HETATM  118  H45 UNL     1       9.035   1.414  -0.740  1.00  0.00           H  
HETATM  119  H46 UNL     1       9.058   2.474  -2.176  1.00  0.00           H  
HETATM  120  H47 UNL     1       8.803   0.600  -3.694  1.00  0.00           H  
HETATM  121  H48 UNL     1      10.325   0.478  -2.733  1.00  0.00           H  
HETATM  122  H49 UNL     1       7.678  -1.050  -2.374  1.00  0.00           H  
HETATM  123  H50 UNL     1       9.253  -1.678  -3.000  1.00  0.00           H  
HETATM  124  H51 UNL     1       8.841  -2.441  -0.770  1.00  0.00           H  
HETATM  125  H52 UNL     1       8.736  -0.783  -0.111  1.00  0.00           H  
HETATM  126  H53 UNL     1      11.104  -0.431  -1.095  1.00  0.00           H  
HETATM  127  H54 UNL     1      11.091  -2.183  -1.488  1.00  0.00           H  
HETATM  128  H55 UNL     1      10.548  -1.134   1.336  1.00  0.00           H  
HETATM  129  H56 UNL     1      10.617  -2.859   0.740  1.00  0.00           H  
HETATM  130  H57 UNL     1      12.490  -2.435   2.009  1.00  0.00           H  
HETATM  131  H58 UNL     1      12.986  -2.696   0.310  1.00  0.00           H  
HETATM  132  H59 UNL     1      14.392  -1.072   1.394  1.00  0.00           H  
HETATM  133  H60 UNL     1      13.034  -0.030   1.900  1.00  0.00           H  
HETATM  134  H61 UNL     1      13.876  -0.422  -1.057  1.00  0.00           H  
HETATM  135  H62 UNL     1      12.678   0.732  -0.380  1.00  0.00           H  
HETATM  136  H63 UNL     1      14.209   1.800   1.028  1.00  0.00           H  
HETATM  137  H64 UNL     1      15.962   0.363   1.764  1.00  0.00           H  
HETATM  138  H65 UNL     1      15.987  -0.534   0.165  1.00  0.00           H  
HETATM  139  H66 UNL     1      16.782   1.065   0.351  1.00  0.00           H  
HETATM  140  H67 UNL     1      15.002   3.072  -0.649  1.00  0.00           H  
HETATM  141  H68 UNL     1      13.977   1.998  -1.628  1.00  0.00           H  
HETATM  142  H69 UNL     1      15.798   1.685  -1.534  1.00  0.00           H  
HETATM  143  H70 UNL     1       2.694  -0.926  -0.180  1.00  0.00           H  
HETATM  144  H71 UNL     1       3.376  -2.012   1.090  1.00  0.00           H  
HETATM  145  H72 UNL     1      -0.772  -0.381  -0.516  1.00  0.00           H  
HETATM  146  H73 UNL     1      -1.108  -4.993   2.072  1.00  0.00           H  
HETATM  147  H74 UNL     1      -4.137  -3.913   0.446  1.00  0.00           H  
HETATM  148  H75 UNL     1      -3.079  -2.823  -0.470  1.00  0.00           H  
HETATM  149  H76 UNL     1      -5.892  -2.541   0.092  1.00  0.00           H  
HETATM  150  H77 UNL     1      -6.845  -0.200   0.516  1.00  0.00           H  
HETATM  151  H78 UNL     1      -5.351  -2.513   2.876  1.00  0.00           H  
HETATM  152  H79 UNL     1      -6.747  -3.863   4.318  1.00  0.00           H  
HETATM  153  H80 UNL     1      -9.043  -3.944   5.672  1.00  0.00           H  
HETATM  154  H81 UNL     1     -10.393  -3.732   4.532  1.00  0.00           H  
HETATM  155  H82 UNL     1      -3.827  -2.008  -1.806  1.00  0.00           H  
HETATM  156  H83 UNL     1      -5.328  -2.196  -3.205  1.00  0.00           H  
HETATM  157  H84 UNL     1      -4.494   0.399  -0.570  1.00  0.00           H  
HETATM  158  H85 UNL     1      -2.988   1.195  -1.963  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    8   85
CONECT    7   86
CONECT    8    9    9   87
CONECT    9   10   88
CONECT   10   11   72   89
CONECT   11   12
CONECT   12   13   14   90
CONECT   13   91
CONECT   14   15   92   93
CONECT   15   16   17   94
CONECT   16   95
CONECT   17   18   61   96
CONECT   18   19   97   98
CONECT   19   20   20   99
CONECT   20   21  100
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24  105  106
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  107  108
CONECT   28   29   48  109
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39  122  123
CONECT   39   40  124  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43   44  132  133
CONECT   44   45  134  135
CONECT   45   46   47  136
CONECT   46  137  138  139
CONECT   47  140  141  142
CONECT   48   49  143  144
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  145
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  146
CONECT   57   58
CONECT   58   59  147  148
CONECT   59   60   70  149
CONECT   60   61
CONECT   61   62  150
CONECT   62   63   68
CONECT   63   64   64  151
CONECT   64   65  152
CONECT   65   66   67   67
CONECT   66  153  154
CONECT   67   68
CONECT   68   69   69
CONECT   70   71   72  155
CONECT   71  156
CONECT   72   73  157
CONECT   73  158
END
Download

SMILES for HMDB0293817 (CDP-DG(TXB2/i-17:0))

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2CC=CCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC(C)C
Download

INCHI for HMDB0293817 (CDP-DG(TXB2/i-17:0))

InChI=1S/C49H85N3O19P2/c1-4-5-17-23-36(53)27-28-40-46(58)47(59)41-34-67-73(63,64)71-72(61,62)66-33-37(68-44(56)26-21-14-12-10-8-6-7-9-11-13-18-22-35(2)3)32-65-43(55)25-20-16-15-19-24-38(39(54)31-45(57)69-40)48(70-41)52-30-29-42(50)51-49(52)60/h15,19,27-30,35-41,45-48,53-54,57-59H,4-14,16-18,20-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b19-15-,28-27+/t36-,37+,38-,39-,40+,41+,45?,46-,47+,48+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-4,6,20,22,25,26-Hexahydroxy-28-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-24-[(3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4,6-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 15-methylhexadecanoic acidGenerator
Chemical FormulaC49H85N3O19P2
Average Molecular Weight1082.169
Monoisotopic Molecular Weight1081.525251525
IUPAC Name(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 15-methylhexadecanoate
Traditional Name(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxopyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2CC=CCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C49H85N3O19P2/c1-4-5-17-23-36(53)27-28-40-46(58)47(59)41-34-67-73(63,64)71-72(61,62)66-33-37(68-44(56)26-21-14-12-10-8-6-7-9-11-13-18-22-35(2)3)32-65-43(55)25-20-16-15-19-24-38(39(54)31-45(57)69-40)48(70-41)52-30-29-42(50)51-49(52)60/h15,19,27-30,35-41,45-48,53-54,57-59H,4-14,16-18,20-26,31-34H2,1-3H3,(H,61,62)(H,63,64)(H2,50,51,60)/b19-15-,28-27+/t36-,37+,38-,39-,40+,41+,45?,46-,47+,48+/m0/s1
InChI KeyGFZVZWUWGQUYMV-OVPGZFIHSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.11ALOGPS
logP6.47ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.33ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area333.19 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity268.65 m³·mol⁻¹ChemAxon
Polarizability114.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.6132859911
AllCCS[M+H-H2O]+313.2232859911
AllCCS[M+Na]+311.8332859911
AllCCS[M+NH4]+312.00932859911
AllCCS[M-H]-310.75832859911
AllCCS[M+Na-2H]-317.08332859911
AllCCS[M+HCOO]-323.94932859911
DeepCCS[M+H]+271.36830932474
DeepCCS[M-H]-269.71430932474
DeepCCS[M-2H]-304.20430932474
DeepCCS[M+Na]+277.52530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 10V, Positive-QTOFsplash10-03di-9200000000-b8430fc067471d4e4a8b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 20V, Positive-QTOFsplash10-0c04-9100000001-8c94b138587febc62c992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 40V, Positive-QTOFsplash10-03di-9100000460-8bc761436919d9575e912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 10V, Negative-QTOFsplash10-001i-9000000000-bc25216bb3a6883530f22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 20V, Negative-QTOFsplash10-03di-9330001115-ac29b1909ac28a252ed32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(TXB2/i-17:0) 40V, Negative-QTOFsplash10-03dl-9710000531-e5c238f68eb697d640a92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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References
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General References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]