NP-MRD: Showing NP-Card for ent-homoabyssomicin B (NP0040407)

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Record Information

Version

2.0

Created at

2021-06-20 22:34:51 UTC

Updated at

2021-06-30 00:14:17 UTC

NP-MRD ID

NP0040407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ent-homoabyssomicin B

Provided By

JEOL Database JEOL Logo

Description

ent-homoabyssomicin B is found in Streptomyces sp. Ank 210. ent-homoabyssomicin B was first documented in 2011 (Abdalla, M. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100343D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100343D          

 57 61  0  0  0  0            999 V2000
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   -1.2330   -0.5287   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -1.7309    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.5803   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.0428    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    3.0269    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    3.8213   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    2.7248   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    0.7563    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    2.5193   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.1905   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.2365   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.6206   -4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    2.1624   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6256   -4.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -2.4749   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -2.6979   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.0801   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.2553   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -5.6017   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -4.1459   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -4.6424   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.1410    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -4.4849   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 20  1  0  0  0  0
 20 21  2  0  0  0  0
 25 27  1  0  0  0  0
 30 31  2  0  0  0  0
 27 28  1  0  0  0  0
 18 19  2  0  0  0  0
  6 28  1  0  0  0  0
 10 11  2  0  0  0  0
 16 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 20  1  0  0  0  0
  6 36  1  1  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  6  0  0  0
 12 14  1  1  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
  4  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
  5 35  1  6  0  0  0
 25 52  1  1  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
  7 37  1  6  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  1  0  0  0
  9 38  1  1  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 14 42  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)[C@@]2([H])O[C@]2([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(OC4=C(C(=O)O[C@@]24C([H])([H])[C@]3([H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O9/c1-8-6-20(4,27)16(25)15-14(29-15)12-18(28-10(3)23)21(5)9(2)7-22(12)17(30-21)11(13(8)24)19(26)31-22/h8-9,12,14-15,18,27H,6-7H2,1-5H3/t8-,9-,12-,14+,15-,18-,20-,21-,22-/m0/s1

> <INCHI_KEY>
GSCABGMYOXXZMX-VRIZXUADSA-N

> <FORMULA>
C22H26O9

> <MOLECULAR_WEIGHT>
434.441

> <EXACT_MASS>
434.157682417

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.54935777548407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,4R,6S,8S,10S,15S,17S)-8-hydroxy-1,8,10,17-tetramethyl-7,11,13-trioxo-5,14,18-trioxapentacyclo[10.5.2.0^{3,15}.0^{4,6}.0^{15,19}]nonadec-12(19)-en-2-yl acetate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.141460981666667

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.718494306476877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165715793761748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6008883334792445

> <JCHEM_POLAR_SURFACE_AREA>
128.73

> <JCHEM_REFRACTIVITY>
102.8558

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,6S,8S,10S,15S,17S)-8-hydroxy-1,8,10,17-tetramethyl-7,11,13-trioxo-5,14,18-trioxapentacyclo[10.5.2.0^{3,15}.0^{4,6}.0^{15,19}]nonadec-12(19)-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.7321   -2.7270    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.8909    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.0061    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2759    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -1.5338   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5755   -1.4130    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9947    0.0517    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8806    0.7357    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.6212    1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8094    1.8852    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    2.9836    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    1.6955   -0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    2.8883   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.5331   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.5238   -1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    0.5631   -2.8407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5302    1.2863   -4.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.7015   -3.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -1.0254   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -1.5075   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.8226   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.6072   -2.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.2611   -1.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8939   -2.1307   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -3.7617   -1.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0157   -4.5767   -2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -3.7811   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -2.3582   -0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8715   -2.3699    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.0125   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -2.1292   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -2.6188    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.3864    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.7732    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.5287   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -1.7309    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.5803   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.0428    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    3.0269    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    3.8213   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    2.7248   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    0.7563    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    2.5193   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.1905   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.2365   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.6206   -4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    2.1624   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6256   -4.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -2.4749   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -2.6979   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.0801   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.2553   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -5.6017   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -4.1459   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -4.6424   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.1410    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -4.4849   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0
 28 29  1  1
 29 30  1  0
 30 20  1  0
 20 21  2  0
 25 27  1  0
 30 31  2  0
 27 28  1  0
 18 19  2  0
  6 28  1  0
 10 11  2  0
 16 17  1  0
 10 12  1  0
 12 13  1  0
 12 15  1  0
 25 26  1  0
 23 22  1  0
 15 16  1  0
 21 22  1  0
 16 18  1  0
  5  4  1  0
 18 20  1  0
  6 36  1  1
  9 10  1  0
  9  8  1  0
 21 28  1  0
 23 24  1  6
 12 14  1  1
  5 23  1  0
  7  8  1  0
  9  7  1  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
  5  6  1  0
  2  3  2  0
  5 35  1  6
 25 52  1  1
 27 56  1  0
 27 57  1  0
  7 37  1  6
 15 43  1  0
 15 44  1  0
 16 45  1  1
  9 38  1  1
 17 46  1  0
 17 47  1  0
 17 48  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 14 42  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.732  -2.727   1.678  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.991  -1.891   0.681  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.496  -1.006   0.007  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.687  -2.276   0.628  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.824  -1.534  -0.263  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.576  -1.413   0.433  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.995   0.052   0.385  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.881   0.736   1.635  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.209   0.621   1.089  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.809   1.885   0.550  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.372   2.984   0.875  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.958   1.696  -0.469  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.917   2.888  -0.420  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.687   0.533  -0.100  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.383   1.524  -1.902  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.168   0.563  -2.841  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.530   1.286  -4.142  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.346  -0.702  -3.157  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.029  -1.025  -4.300  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.886  -1.508  -2.022  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.632  -1.823  -1.710  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.454  -1.607  -2.378  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.644  -2.261  -1.647  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.894  -2.131  -2.517  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.277  -3.762  -1.372  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.016  -4.577  -2.644  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.968  -3.781  -0.450  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.537  -2.358  -0.340  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.872  -2.370   0.131  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.695  -2.013  -0.909  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.907  -2.129  -0.902  0.00  0.00           O+0
HETATM   32  H   UNK     0      -3.275  -2.619   2.665  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.770  -2.386   1.737  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.724  -3.773   1.362  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.233  -0.529  -0.426  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.526  -1.731   1.482  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.635   0.580  -0.492  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.886  -0.043   1.612  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.316   3.027   0.592  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.424   3.821  -0.713  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.777   2.725  -1.079  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.320   0.756   0.608  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.300   2.519  -2.360  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.341   1.190  -1.843  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.115   0.237  -2.398  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.634   1.621  -4.677  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.155   2.162  -3.938  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.090   0.626  -4.813  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.704  -2.475  -3.539  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.736  -2.698  -2.111  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.192  -1.080  -2.608  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.105  -4.255  -0.846  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.274  -5.602  -2.387  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.785  -4.146  -3.253  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.916  -4.642  -3.262  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.691  -4.141   0.549  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.730  -4.485  -0.810  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   23    6   35                                             
CONECT    6   28   36    7    5                                             
CONECT    7    8    9    6   37                                             
CONECT    8    9    7                                                       
CONECT    9   10    8    7   38                                             
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   14                                             
CONECT   13   12   39   40   41                                             
CONECT   14   12   42                                                       
CONECT   15   12   16   43   44                                             
CONECT   16   17   15   18   45                                             
CONECT   17   16   46   47   48                                             
CONECT   18   19   16   20                                                  
CONECT   19   18                                                            
CONECT   20   30   21   18                                                  
CONECT   21   20   22   28                                                  
CONECT   22   23   21                                                       
CONECT   23   25   22   24    5                                             
CONECT   24   23   49   50   51                                             
CONECT   25   23   27   26   52                                             
CONECT   26   25   53   54   55                                             
CONECT   27   25   28   56   57                                             
CONECT   28   29   27    6   21                                             
CONECT   29   28   30                                                       
CONECT   30   29   20   31                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -3.7321   -2.7270    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.8909    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.0061    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2759    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -1.5338   -0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5755   -1.4130    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9947    0.0517    0.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8806    0.7357    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.6212    1.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8094    1.8852    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    2.9836    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    1.6955   -0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    2.8883   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.5331   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1679    0.5631   -2.8407 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5302    1.2863   -4.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.7015   -3.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -1.0254   -4.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -1.5075   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.8226   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.6072   -2.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.2611   -1.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8939   -2.1307   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -3.7617   -1.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0157   -4.5767   -2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -3.7811   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -2.3582   -0.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8715   -2.3699    0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.0125   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -2.1292   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -2.6188    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.3864    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -3.7732    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.5287   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -1.7309    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.5803   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.0428    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    3.0269    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    3.8213   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    2.7248   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    0.7563    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    2.5193   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.1905   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1147    0.2365   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.6206   -4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    2.1624   -3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.6256   -4.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -2.4749   -3.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -2.6979   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.0801   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -4.2553   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -5.6017   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -4.1459   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -4.6424   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -4.1410    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -4.4849   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  0
 28 29  1  1
 29 30  1  0
 30 20  1  0
 20 21  2  0
 25 27  1  0
 30 31  2  0
 27 28  1  0
 18 19  2  0
  6 28  1  0
 10 11  2  0
 16 17  1  0
 10 12  1  0
 12 13  1  0
 12 15  1  0
 25 26  1  0
 23 22  1  0
 15 16  1  0
 21 22  1  0
 16 18  1  0
  5  4  1  0
 18 20  1  0
  6 36  1  1
  9 10  1  0
  9  8  1  0
 21 28  1  0
 23 24  1  6
 12 14  1  1
  5 23  1  0
  7  8  1  0
  9  7  1  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
  5  6  1  0
  2  3  2  0
  5 35  1  6
 25 52  1  1
 27 56  1  0
 27 57  1  0
  7 37  1  6
 15 43  1  0
 15 44  1  0
 16 45  1  1
  9 38  1  1
 17 46  1  0
 17 47  1  0
 17 48  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 14 42  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₉

Average Mass

434.4410 Da

Monoisotopic Mass

434.15768 Da

IUPAC Name

(1S,2S,3S,4R,6S,8S,10S,15S,17S)-8-hydroxy-1,8,10,17-tetramethyl-7,11,13-trioxo-5,14,18-trioxapentacyclo[10.5.2.0^{3,15}.0^{4,6}.0^{15,19}]nonadec-12(19)-en-2-yl acetate

Traditional Name

(1S,2S,3S,4R,6S,8S,10S,15S,17S)-8-hydroxy-1,8,10,17-tetramethyl-7,11,13-trioxo-5,14,18-trioxapentacyclo[10.5.2.0^{3,15}.0^{4,6}.0^{15,19}]nonadec-12(19)-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=O)[C@@]2([H])O[C@]2([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(OC4=C(C(=O)O[C@@]24C([H])([H])[C@]3([H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H26O9/c1-8-6-20(4,27)16(25)15-14(29-15)12-18(28-10(3)23)21(5)9(2)7-22(12)17(30-21)11(13(8)24)19(26)31-22/h8-9,12,14-15,18,27H,6-7H2,1-5H3/t8-,9-,12-,14+,15-,18-,20-,21-,22-/m0/s1

InChI Key

GSCABGMYOXXZMX-VRIZXUADSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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

Species Name	Source	Reference
Streptomyces sp. Ank 210	JEOL database	Abdalla, M. A., et al, Org. Let. 13, 2156 (2011)

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
logP	1.65	ALOGPS
logP	1.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	102.86 m³·mol⁻¹	ChemAxon
Polarizability	42.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Abdalla, M. A., et al. (2011). Abdalla, M. A., et al, Org. Let. 13, 2156 (2011). Org. Lett..

Showing NP-Card for ent-homoabyssomicin B (NP0040407)

MOL for NP0040407 (ent-homoabyssomicin B)

3D MOL for NP0040407 (ent-homoabyssomicin B)

3D SDF for NP0040407 (ent-homoabyssomicin B)

3D-SDF for NP0040407 (ent-homoabyssomicin B)

PDB for NP0040407 (ent-homoabyssomicin B)

3D PDB for NP0040407 (ent-homoabyssomicin B)

SMILES for NP0040407 (ent-homoabyssomicin B)

INCHI for NP0040407 (ent-homoabyssomicin B)

Structure for NP0040407 (ent-homoabyssomicin B)

3D Structure for NP0040407 (ent-homoabyssomicin B)