NP-MRD: Showing NP-Card for Desholothurin B5 (NP0351684)

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Record Information

Version

2.0

Created at

2025-10-13 17:02:49 UTC

Updated at

2025-10-14 01:00:53 UTC

NP-MRD ID

NP0351684

Natural Product DOI

https://doi.org/10.57994/4752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desholothurin B5

Description

Desholothurin B5 was first documented in 2025 (PMID: 41025291).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04192310142D          

 59 65  0  0  1  0            999 V2000
    0.3194   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2579   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5013    0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9828    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9744   -0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -1.2156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1155   -1.3162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6120   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309   -0.7580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9274   -0.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6052    0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -0.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2428    0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686   -0.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8874   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -1.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8943   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4378   -2.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2566   -2.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -2.7345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2635   -3.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001   -1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0213   -0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.6119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8870   -1.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 28 25  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  0  0  0
 34 33  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 48  1  0  0  0  0
 28 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51 24  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 21 53  1  0  0  0  0
 53 54  2  0  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 19 57  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 13 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END


  Mrv2104 04192310142D          

 59 65  0  0  1  0            999 V2000
    0.3194   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007   -0.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.2426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2579   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5013    0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3767    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6921    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7901    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555   -0.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6120   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9274   -0.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6052    0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7463   -0.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2428    0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0686   -0.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8874   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -1.6181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8943   -2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2566   -2.1763    0.0000 O   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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12  2  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
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 30 48  1  0  0  0  0
 28 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51 24  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 21 53  1  0  0  0  0
 53 54  2  0  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 19 57  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 13 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]3(C)C4CCC5C(C)(C)[C@H](CC[C@]5(C)C4=C[C@H](O)C13C(=O)O[C@@]2(C)C(=O)CCC(C)(C)OC(C)=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O15/c1-20-30(48)32(50)33(51)35(54-20)56-34-31(49)24(45)19-53-36(34)55-29-14-16-40(7)23-18-28(47)43-26(12-17-41(43,8)22(23)10-11-25(40)39(29,5)6)42(9,58-37(43)52)27(46)13-15-38(3,4)57-21(2)44/h18,20,22,24-26,28-36,45,47-51H,10-17,19H2,1-9H3/t20-,22?,24-,25?,26-,28+,29+,30-,31+,32+,33-,34-,35+,36+,40-,41+,42-,43?/m1/s1

> <INCHI_KEY>
AKRYTLLKOIITRO-SIJVEAIZSA-N

> <FORMULA>
C43H66O15

> <MOLECULAR_WEIGHT>
822.986

> <EXACT_MASS>
822.440171425

$$$$

HEADER    PROTEIN                                 19-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-23         0                                  
HETATM    1  O   UNK     0       0.596  -2.975   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.302  -1.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.154  -0.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.316  -1.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.772  -1.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.228  -0.969   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.390  -1.979   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.846  -1.478   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.097  -3.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.273  -2.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.270  -0.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.465  -0.453   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.348  -1.714   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.339   0.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.777   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.936   1.278   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.419   2.317   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.892   2.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.775   1.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.568   2.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.303   1.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.230   2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.759   2.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.360   0.942   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.889   0.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.808   2.292   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.389   1.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.490  -0.664   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.019  -0.852   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.620  -2.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.149  -2.457   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.076  -1.227   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.604  -1.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.531  -0.185   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.930   1.232   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.060  -0.373   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.987   0.857   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.661  -1.791   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.190  -1.978   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.734  -3.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.336  -4.438   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.206  -2.833   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.751  -3.875   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.279  -4.062   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.824  -5.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.425  -6.522   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.295  -4.917   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.693  -3.499   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.563  -1.894   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.035  -1.706   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.433  -0.288   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.506  -1.518   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.905  -0.100   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.978  -1.330   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.449  -1.142   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.522  -2.372   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.848   0.275   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.821  -1.264   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.051  -2.191   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   11                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    2   13   14   15                                             
CONECT   13   12   58                                                       
CONECT   14   12                                                            
CONECT   15   12   16   17   57                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   57                                             
CONECT   20   19                                                            
CONECT   21   19   22   53                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   51                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   49                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   48                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33                                                       
CONECT   43   31   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   30                                                       
CONECT   49   28   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   24   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   21   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   19   15   58                                             
CONECT   58   57   13   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₆O₁₅

Average Mass

822.9860 Da

Monoisotopic Mass

822.44017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]3(C)C4CCC5C(C)(C)[C@H](CC[C@]5(C)C4=C[C@H](O)C13C(=O)O[C@@]2(C)C(=O)CCC(C)(C)OC(C)=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C43H66O15/c1-20-30(48)32(50)33(51)35(54-20)56-34-31(49)24(45)19-53-36(34)55-29-14-16-40(7)23-18-28(47)43-26(12-17-41(43,8)22(23)10-11-25(40)39(29,5)6)42(9,58-37(43)52)27(46)13-15-38(3,4)57-21(2)44/h18,20,22,24-26,28-36,45,47-51H,10-17,19H2,1-9H3/t20-,22?,24-,25?,26-,28+,29+,30-,31+,32+,33-,34-,35+,36+,40-,41+,42-,43?/m1/s1

InChI Key

AKRYTLLKOIITRO-SIJVEAIZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	chinmayeebawkar@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Bawkar Chinmayee Harish	2025-10-13	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Holothuria atra		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for Desholothurin B5 (NP0351684)

MOL for NP0351684 (Desholothurin B5)

3D MOL for NP0351684 (Desholothurin B5)

3D SDF for NP0351684 (Desholothurin B5)

3D-SDF for NP0351684 (Desholothurin B5)

PDB for NP0351684 (Desholothurin B5)

3D PDB for NP0351684 (Desholothurin B5)

SMILES for NP0351684 (Desholothurin B5)

INCHI for NP0351684 (Desholothurin B5)

Structure for NP0351684 (Desholothurin B5)

3D Structure for NP0351684 (Desholothurin B5)