NP-MRD: Showing NP-Card for (4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate (NP0316202)

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Record Information

Version

2.0

Created at

2022-09-11 15:13:54 UTC

Updated at

2022-09-11 15:13:54 UTC

NP-MRD ID

NP0316202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate

Description

Dolabelide B belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate is found in Dolabella auricularia. (4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate was first documented in 2005 (PMID: 16909163). Based on a literature review very few articles have been published on Dolabelide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217132D          

 53 53  0  0  1  0            999 V2000
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2368   -9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 13 49  1  0  0  0  0
  4 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END

     RDKit          3D

123123  0  0  0  0  0  0  0  0999 V2000
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   -9.6643   -1.6291   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1955    1.0152   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0458    0.2005    0.9175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9352   -0.9439    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1098    2.3472    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184    0.8131    0.5031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4810   -0.1451   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -1.5407   -0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2619   -1.9215   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -3.0976   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -3.5178   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -4.3086   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -4.0354   -2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -4.8905   -3.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -2.9212   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714   -3.3043   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766   -2.0544   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4806    1.9353    1.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4730    0.8017    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    1.2732    3.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4288   -1.2003    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112217132D          

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M  END
> <DATABASE_ID>
NP0316202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C\C(C)=C\[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC\C=C(C)/CC[C@H](O)C[C@H](C[C@H](CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14-,26-21+/t27-,28-,29+,33-,34+,35-,36+,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
SIVAYPPYFNNQTC-BQNLNMHYSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.999

> <EXACT_MASS>
754.486727694

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
83.29759261791779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,6E,8R,9R)-9-[(2S,4R,8Z,12S,14R,16S,19R,20S,21S)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate

> <JCHEM_LOGP>
4.545444017333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.591213174567116

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0957109019147

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7220697390038024

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
202.59320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6E,8R,9R)-9-[(2S,4R,8Z,12S,14R,16S,19R,20S,21S)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.042 -17.843   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -26.950   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002 -32.340   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   49                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   13                                                       
CONECT   50    4   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₂

Average Mass

754.9990 Da

Monoisotopic Mass

754.48673 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC[C@H](C\C(C)=C\[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC\C=C(C)/CC[C@H](O)C[C@H](C[C@H](CC[C@@H](C)[C@H](O)[C@H](C)C(=O)O1)OC(C)=O)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C41H70O12/c1-10-13-35(50-30(7)42)20-26(3)21-38(47)28(5)39-23-33(45)15-12-11-14-25(2)16-18-34(46)22-37(52-32(9)44)24-36(51-31(8)43)19-17-27(4)40(48)29(6)41(49)53-39/h14,21,27-29,33-40,45-48H,10-13,15-20,22-24H2,1-9H3/b25-14-,26-21+/t27-,28-,29+,33-,34+,35-,36+,37-,38-,39+,40+/m1/s1

InChI Key

SIVAYPPYFNNQTC-BQNLNMHYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Macrolide
Fatty alcohol
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

101179266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Keck GE, McLaws MD: Stereoselective synthesis of the C(1)-C(13) segment of dolabelide B. Tetrahedron Lett. 2005 Jul 18;46(29):4911-4914. doi: 10.1016/j.tetlet.2005.04.146. [PubMed:16909163 ]
LOTUS database [Link]

Showing NP-Card for (4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate (NP0316202)

MOL for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

3D MOL for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

3D SDF for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

3D-SDF for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

PDB for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

3D PDB for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

SMILES for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

INCHI for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

Structure for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)

3D Structure for NP0316202 ((4r,6e,8r,9r)-9-[(2s,4r,8z,12s,14r,16s,19r,20s,21s)-14,16-bis(acetyloxy)-4,12,20-trihydroxy-9,19,21-trimethyl-22-oxo-1-oxacyclodocos-8-en-2-yl]-8-hydroxy-6-methyldec-6-en-4-yl acetate)