NP-MRD: Showing NP-Card for Cryptoporic Acid T (NP0331367)

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Record Information

Version

1.0

Created at

2022-12-23 04:07:36 UTC

Updated at

2024-04-19 09:38:49 UTC

NP-MRD ID

NP0331367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic Acid T

Description

Cryptoporic acid T, also known as cryptopate T, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. It was first documented in 2021 (PMID: 33529025). Based on a literature review very few articles have been published on Cryptoporic acid T.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232205072D          

 92 97  0  0  1  0            999 V2000
   -1.6925   10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   10.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   11.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   12.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   11.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6502   10.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   11.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4254   12.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   12.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   12.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   13.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9142   13.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709   14.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   14.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029   15.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3214   13.9239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0966   13.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7286   14.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5854   14.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399   12.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781   14.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   15.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6669   16.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8916   16.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0349   15.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   17.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3803   17.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1556   17.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6051   17.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731   17.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3411   17.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   18.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2596   15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2989   16.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3810   12.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   11.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822   10.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   10.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   10.7081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7317    9.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   10.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9564    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    9.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    8.5188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6699    7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    7.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    8.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    8.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1194    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    7.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    6.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8118    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    5.3329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0493    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8743    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    5.3329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3993    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1618    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  6  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  1  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 23 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10 39  2  0  0  0  0
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M  END


  Mrv1652312232205072D          

 92 97  0  0  1  0            999 V2000
   -1.6925   10.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   10.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   11.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   12.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   11.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6502   10.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   11.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4254   12.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   12.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8327   12.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6894   13.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9142   13.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9957   14.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4029   15.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3214   13.9239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1781   14.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2822   10.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0379    8.5188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6699    7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    7.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4452    8.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    8.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3442    7.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    6.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    6.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7176    6.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    6.0474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8118    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]5(C)CCC[C@]6(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(O)=O)C(=O)OC)C(=C)CC[C@@]56[H])C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C67H100O22/c1-38-17-20-47-62(4,35-68)23-14-26-65(47,7)44(38)33-86-54(60(79)83-12)42(29-50(69)70)57(76)89-37-64(6)25-16-28-67(9)46(40(3)19-22-49(64)67)34-87-55(61(80)84-13)43(30-51(71)72)58(77)88-36-63(5)24-15-27-66(8)45(39(2)18-21-48(63)66)32-85-53(59(78)82-11)41(56(74)75)31-52(73)81-10/h41-49,53-55,68H,1-3,14-37H2,4-13H3,(H,69,70)(H,71,72)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,53+,54+,55+,62-,63-,64-,65+,66+,67+/m0/s1

> <INCHI_KEY>
DRQRWIRTQLEHLQ-MBMWVGAXSA-N

> <FORMULA>
C67H100O22

> <MOLECULAR_WEIGHT>
1257.515

> <EXACT_MASS>
1256.67062486

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
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HETATM    2  C   UNK     0      -4.606  20.452   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.874  21.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.321  22.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.501  21.505   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -8.680  20.515   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -8.948  22.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.127  23.022   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.575  22.495   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.754  23.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.487  25.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.040  25.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.772  27.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.325  27.571   0.000  0.00  0.00           O+0
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HETATM   16  C   UNK     0     -13.667  25.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.114  25.465   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -16.293  26.454   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -16.026  27.971   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -15.381  23.948   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -13.399  27.508   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.579  28.498   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.311  30.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.864  30.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.132  29.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.597  32.058   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.777  33.048   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.224  32.521   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0     -12.330  33.574   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0     -11.150  32.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.970  33.574   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.238  35.091   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -11.920  33.918   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.970  31.594   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0     -16.938  30.478   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.201  22.958   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.178  23.365   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.127  21.042   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.860  19.525   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.413  18.998   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.233  19.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.966  18.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.786  19.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.519  17.945   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.072  17.418   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.804  15.902   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.984  14.912   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.716  13.395   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.896  12.405   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.431  15.439   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.357  15.375   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.090  13.858   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.642  13.332   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.375  11.815   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.072  11.288   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.339  12.805   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.612  11.288   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.382  12.622   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.922  12.622   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.692  11.288   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.922   9.955   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.692   8.621   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       7.232   8.621   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       8.002   7.287   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.232   5.954   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       7.232   3.286   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.692   5.954   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       9.542   7.287   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.852   5.954   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.622   4.620   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      14.162   4.620   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      12.622   7.287   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      10.312   8.621   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      11.852   8.621   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.542   9.955   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       7.232  11.288   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0       1.842  12.622   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       3.382   9.955   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       4.152   8.621   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.612   8.621   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.072   8.621   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       0.302   9.955   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -3.269  12.869   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -1.177  16.365   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.445  17.882   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -2.892  18.408   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -0.265  18.871   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   44                                             
CONECT    6    5                                                            
CONECT    7    5    8   40   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26   36                                             
CONECT   25   24                                                            
CONECT   26   24   27   29   30                                             
CONECT   27   26   28                                                       
CONECT   28   27   37                                                       
CONECT   29   26                                                            
CONECT   30   26   31   33   34                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   24                                                       
CONECT   37   23   28   38                                                  
CONECT   38   37                                                            
CONECT   39   10                                                            
CONECT   40    7                                                            
CONECT   41    7   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    5   45   46                                             
CONECT   45   44                                                            
CONECT   46   44    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49   55   89                                                  
CONECT   55   54   56   88                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60   87                                             
CONECT   59   58                                                            
CONECT   60   58   61   82   83                                             
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   81                                                  
CONECT   64   63   65   83                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67   73   78                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   74                                                            
CONECT   78   72   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   63                                                            
CONECT   82   60                                                            
CONECT   83   60   64   84   85                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   58                                                       
CONECT   88   55                                                            
CONECT   89   54   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

View in JSmol

Synonyms

Value	Source
Cryptopate T	Generator
Cryptopic acid T	Generator

Chemical Formula

C₆₇H₁₀₀O₂₂

Average Mass

1257.5150 Da

Monoisotopic Mass

1256.67062 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]5(C)CCC[C@]6(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(O)=O)C(=O)OC)C(=C)CC[C@@]56[H])C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO

InChI Identifier

InChI=1S/C67H100O22/c1-38-17-20-47-62(4,35-68)23-14-26-65(47,7)44(38)33-86-54(60(79)83-12)42(29-50(69)70)57(76)89-37-64(6)25-16-28-67(9)46(40(3)19-22-49(64)67)34-87-55(61(80)84-13)43(30-51(71)72)58(77)88-36-63(5)24-15-27-66(8)45(39(2)18-21-48(63)66)32-85-53(59(78)82-11)41(56(74)75)31-52(73)81-10/h41-49,53-55,68H,1-3,14-37H2,4-13H3,(H,69,70)(H,71,72)(H,74,75)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,53+,54+,55+,62-,63-,64-,65+,66+,67+/m0/s1

InChI Key

DRQRWIRTQLEHLQ-MBMWVGAXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	phamthihuong@sookmyung.ac.kr	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.18 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.78 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Monosaccharide
Methyl ester
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

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

154585421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pham HT, Lee KH, Jeong E, Woo S, Yu J, Kim WY, Lim YW, Kim KH, Kang KB: Species Prioritization Based on Spectral Dissimilarity: A Case Study of Polyporoid Fungal Species. J Nat Prod. 2021 Feb 26;84(2):298-309. doi: 10.1021/acs.jnatprod.0c00977. Epub 2021 Feb 2. [PubMed:33529025 ]

Showing NP-Card for Cryptoporic Acid T (NP0331367)

MOL for NP0331367 (Cryptoporic Acid T)

3D MOL for NP0331367 (Cryptoporic Acid T)

3D SDF for NP0331367 (Cryptoporic Acid T)

3D-SDF for NP0331367 (Cryptoporic Acid T)

PDB for NP0331367 (Cryptoporic Acid T)

3D PDB for NP0331367 (Cryptoporic Acid T)

SMILES for NP0331367 (Cryptoporic Acid T)

INCHI for NP0331367 (Cryptoporic Acid T)

Structure for NP0331367 (Cryptoporic Acid T)

3D Structure for NP0331367 (Cryptoporic Acid T)