NP-MRD: Showing NP-Card for hyperadaman C (NP0332119)

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Record Information

Version

2.0

Created at

2023-11-15 08:00:33 UTC

Updated at

2024-09-03 04:18:05 UTC

NP-MRD ID

NP0332119

Natural Product DOI

https://doi.org/10.57994/1276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hyperadaman C

Description

Hyperadaman C 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. Based on a literature review very few articles have been published on hyperadaman C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11152308002D          

 43 50  0  0  1  0            999 V2000
    1.2901    0.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.8610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -0.1812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0348   -0.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8262   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -1.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9643   -2.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702   -1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2848   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.2798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382   -1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 19 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33  4  1  1  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39 18  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  6  0  0  0
M  END


  Mrv2104 11152308002D          

 43 50  0  0  1  0            999 V2000
    1.2901    0.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.8610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -0.1812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0348   -0.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8262   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -1.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9643   -2.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217   -0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6812   -0.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702   -1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2848   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.2798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2382   -1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 19 32  1  1  0  0  0
 19 33  1  0  0  0  0
 33  4  1  1  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39  2  1  0  0  0  0
 39 18  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]34C[C@@H]5[C@]6([H])[C@]7([H])[C@]([H])(C[C@]6(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C)C(C)(C)OC7(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O6/c1-26(2)18-14-30-16-20-28(5,6)39-33(30,37-20)31(15-19-21(22(18)31)29(7,8)38-27(19,3)4)25(36)32(26,24(30)35)23(34)17-12-10-9-11-13-17/h9-13,18-22H,14-16H2,1-8H3/t18-,19+,20-,21+,22-,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
YWRLNYOLCZIFPO-FCJTVPMTSA-N

> <FORMULA>
C33H40O6

> <MOLECULAR_WEIGHT>
532.677

> <EXACT_MASS>
532.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83883618712367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione

> <JCHEM_LOGP>
5.8244613313333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8479017842376484

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
143.77900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-23         0                                  
HETATM    1  O   UNK     0       2.408   1.193   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.948   1.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.501   1.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.284   0.034   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.725   0.578   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.786   2.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.248   3.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.424   1.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.885   1.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.170   3.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.994   4.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.533   4.399   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.610   4.272   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.693   2.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.372   4.113   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.140   3.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.969   1.043   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.308   0.434   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.850  -0.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.398  -0.733   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.875  -0.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.288   1.126   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.230   0.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.746  -1.568   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.807  -2.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.118  -3.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.142  -4.177   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       9.370   0.807   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       9.356  -2.272   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       9.267  -3.810   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       7.835  -2.622   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       8.254  -1.824   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       6.689  -1.488   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.005  -1.841   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.424  -3.413   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.858  -3.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.352  -5.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.477  -4.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -0.459   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.398  -0.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.966  -2.389   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       0.445  -2.630   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0       3.459  -2.108   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4    6   14                                             
CONECT    4    3    5   33                                                  
CONECT    5    4                                                            
CONECT    6    3    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6                                                            
CONECT   14    3   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17   39                                                       
CONECT   19   17   20   32   33                                             
CONECT   20   19   21   28   29                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20                                                            
CONECT   29   20   25   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   33                                                       
CONECT   32   19                                                            
CONECT   33   19    4   31   34                                             
CONECT   34   33   35   39   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34    2   18   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   36   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₆

Average Mass

532.6770 Da

Monoisotopic Mass

532.28249 Da

IUPAC Name

(1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione

Traditional Name

(1S,3S,7R,8R,9R,11R,13S,15R,18S)-11-benzoyl-4,4,6,6,10,10,16,16-octamethyl-5,17,20-trioxaheptacyclo[9.7.1.1^{9,13}.1^{15,18}.0^{1,8}.0^{3,7}.0^{13,18}]henicosane-12,19-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]34C[C@@H]5[C@]6([H])[C@]7([H])[C@]([H])(C[C@]6(C(=O)[C@](C(=O)C6=CC=CC=C6)(C3=O)C5(C)C)[C@@]4(O1)OC2(C)C)C(C)(C)OC7(C)C

InChI Identifier

InChI=1S/C33H40O6/c1-26(2)18-14-30-16-20-28(5,6)39-33(30,37-20)31(15-19-21(22(18)31)29(7,8)38-27(19,3)4)25(36)32(26,24(30)35)23(34)17-12-10-9-11-13-17/h9-13,18-22H,14-16H2,1-8H3/t18-,19+,20-,21+,22-,30+,31+,32+,33+/m1/s1

InChI Key

YWRLNYOLCZIFPO-FCJTVPMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	caopengran16@126.com	Not Available	Not Available	2023-11-15	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.203706235, CDCl₃, simulated)	Not Available	Not Available	Not Available	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
wilsonii		Not Available

Chemical Taxonomy

Description

This compound 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
Diterpenoid
Alkyl-phenylketone
Adamantanone
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Ketal
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Meta-dioxolane
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.82	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	143.78 m³·mol⁻¹	ChemAxon
Polarizability	57.84 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for hyperadaman C (NP0332119)

MOL for NP0332119 (hyperadaman C)

3D MOL for NP0332119 (hyperadaman C)

3D SDF for NP0332119 (hyperadaman C)

3D-SDF for NP0332119 (hyperadaman C)

PDB for NP0332119 (hyperadaman C)

3D PDB for NP0332119 (hyperadaman C)

SMILES for NP0332119 (hyperadaman C)

INCHI for NP0332119 (hyperadaman C)

Structure for NP0332119 (hyperadaman C)

3D Structure for NP0332119 (hyperadaman C)