NP-MRD: Showing NP-Card for Thromboxane B3 (NP0087354)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2022-05-11 16:47:22 UTC

Updated at

2022-05-11 16:47:22 UTC

NP-MRD ID

NP0087354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thromboxane B3

Description

Thromboxane B3, also known as TXB3, belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Thus, thromboxane B3 is considered to be an eicosanoid lipid molecule. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Thromboxane B3 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. The PGs and TXs are collectively identified as prostanoids. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Thromboxane B3 was first documented in 1985 (PMID: 2996649). These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02231220212D          

 26 26  0  0  0  0            999 V2000
   23.1586  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441   -8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -12.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3006  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -9.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5862  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -8.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8716  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4427  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -7.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    8.3703    2.0331   -1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438    0.5186   -1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.2180   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.3356   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -0.6240   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    0.1646   -0.6418 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0102    1.5255   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.0581    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    0.0101    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -0.0963    0.9939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4401   -0.8532    2.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.1944    1.8820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9847   -2.7857    3.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -2.7300    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.0831    0.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1822   -2.5552   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.5966    0.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3640    0.0160    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -0.4224    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350    0.4340   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.1035   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    0.4719   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    1.9853   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    2.5917    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0129    1.8982    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2630    3.9644   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    2.2805   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005    2.5834   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979    2.2075   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.3014   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887   -0.0185   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2012    0.4495    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -0.5881   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.4092    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928   -1.7046   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -0.1430   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.8414    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.0170    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    0.0526   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    0.9123    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.4391    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -3.6895    3.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.4915    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -3.8304    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -2.4184   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -2.4609   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.2130   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.1186    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -0.2659    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.4711    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    1.4958   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000   -1.2049   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541    0.1892   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    0.1046   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0276    0.2104    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575    2.2147   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058    2.4455   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9917    4.4143   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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 26  1  0
 24 25  2  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  1
 12 41  1  6
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

  Mrv0541 02231220212D          

 26 26  0  0  0  0            999 V2000
   23.1586  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731  -12.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441   -8.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137  -11.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7296  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -12.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0151  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586  -12.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441  -10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3006  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -9.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5862  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   -8.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8716  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -8.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4427  -11.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   -7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -7.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282  -10.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5875   -6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+

> <INCHI_KEY>
OYPPJMLKAYYWHH-OHVJZDGFSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94223568388804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.5610630849999994

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.37123862910908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2730030081079535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8709181849364587

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
102.301

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thromboxane B3

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      43.229 -21.124   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.228 -23.434   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      44.563 -23.434   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      41.896 -15.734   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.892 -21.124   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.226 -18.814   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      40.562 -21.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.562 -22.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.896 -20.354   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.896 -23.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.228 -20.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.229 -22.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.896 -18.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.894 -21.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.229 -18.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.561 -20.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.229 -16.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.227 -21.124   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.563 -15.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.893 -20.354   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.560 -21.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.563 -14.194   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.897 -13.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.226 -20.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.897 -11.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.231 -11.114   0.000  0.00  0.00           C+0
CONECT    1    9   12                                                       
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4   17                                                            
CONECT    5   24                                                            
CONECT    6   24                                                            
CONECT    7    8    9   11                                                  
CONECT    8    2    7   10                                                  
CONECT    9    1    7   13                                                  
CONECT   10    8   12                                                       
CONECT   11    7   14                                                       
CONECT   12    1    3   10                                                  
CONECT   13    9   15                                                       
CONECT   14   11   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17    4   15   19                                                  
CONECT   18   16   20                                                       
CONECT   19   17   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   24                                                       
CONECT   22   19   23                                                       
CONECT   23   22   25                                                       
CONECT   24    5    6   21                                                  
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-Oate	HMDB
(5Z,9a,13E,15S,17Z)-9,11,15-Trihydroxy-thromboxa-5,13,17-trien-1-Oic acid	HMDB
9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-Oate	HMDB
9S,11,15S-Trihydroxy-thromboxa-5Z,13E,17Z-trien-1-Oic acid	HMDB
TXB3	HMDB
[2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoate	HMDB
[2R(1E,3S,5Z),3S(Z),4S]-[Partial]-7-[tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1,5-octadienyl)-2H-pyran-3-yl]-5-heptenoic acid	HMDB

Chemical Formula

C₂₀H₃₂O₆

Average Mass

368.4645 Da

Monoisotopic Mass

368.21989 Da

IUPAC Name

(5E)-7-{4,6-dihydroxy-2-[(1E,5E)-3-hydroxyocta-1,5-dien-1-yl]oxan-3-yl}hept-5-enoic acid

Traditional Name

thromboxane B3

CAS Registry Number

Not Available

SMILES

CC\C=C\CC(O)\C=C\C1OC(O)CC(O)C1C\C=C\CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3+,7-4+,13-12+

InChI Key

OYPPJMLKAYYWHH-OHVJZDGFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Long-chain fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Oxane
Unsaturated fatty acid
Hemiacetal
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	2.56	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	102.3 m³·mol⁻¹	ChemAxon
Polarizability	41.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0005099

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023630

KNApSAcK ID

Not Available

Chemspider ID

4943166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fischer S, Weber PC: Thromboxane (TX)A3 and prostaglandin (PG)I3 are formed in man after dietary eicosapentaenoic acid: identification and quantification by capillary gas chromatography-electron impact mass spectrometry. Biomed Mass Spectrom. 1985 Sep;12(9):470-6. doi: 10.1002/bms.1200120905. [PubMed:2996649 ]

Showing NP-Card for Thromboxane B3 (NP0087354)

MOL for NP0087354 (Thromboxane B3)

3D MOL for NP0087354 (Thromboxane B3)

3D SDF for NP0087354 (Thromboxane B3)

3D-SDF for NP0087354 (Thromboxane B3)

PDB for NP0087354 (Thromboxane B3)

3D PDB for NP0087354 (Thromboxane B3)

SMILES for NP0087354 (Thromboxane B3)

INCHI for NP0087354 (Thromboxane B3)

Structure for NP0087354 (Thromboxane B3)

3D Structure for NP0087354 (Thromboxane B3)