NP-MRD: Showing NP-Card for heronapyrrole A (NP0040071)

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Record Information

Version

2.0

Created at

2021-06-20 22:19:27 UTC

Updated at

2021-06-30 00:13:46 UTC

NP-MRD ID

NP0040071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heronapyrrole A

Provided By

JEOL Database JEOL Logo

Description

heronapyrrole A is found in Streptomyces sp. (CMB-M0423). heronapyrrole A was first documented in 2010 (Raju, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

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M  CHG  2  25   1  27  -1
M  END

     RDKit          3D

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M  CHG  2  25   1  27  -1
M  END


  Mrv1652306212100193D          

 62 62  0  0  0  0            999 V2000
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   -5.1243    1.7007   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    2.0481   -1.2672 N   0  3  0  0  0  4  0  0  0  0  0  0
   -7.3849    1.4921   -0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337    2.8761   -2.1872 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.7653    0.8360    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    4.0771    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    3.8124    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    2.4280    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8904    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.6541    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.5137    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    3.8084    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    4.7171   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.4473   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    2.2335   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    4.0986   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.8479   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    1.4328   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.2220   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.1067   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.6345   -3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.6769   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.0628   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.9410   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -3.9261   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.8336   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.3831    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.8647    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1885    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.1039    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.3135    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -2.7222    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.7960   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.7051   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.8029    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.2352    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.0976   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    2.9482   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.2489    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
 28 24  2  0  0  0  0
  6  3  1  0  0  0  0
 18 15  1  0  0  0  0
  3  4  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  1  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 23 22  1  0  0  0  0
 15 17  1  1  0  0  0
 14 13  1  0  0  0  0
  3  5  1  0  0  0  0
 22 21  2  0  0  0  0
  3  2  1  1  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 21 28  1  0  0  0  0
 18 19  1  0  0  0  0
 12 10  2  0  0  0  0
  6  7  1  0  0  0  0
 21 20  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 20 18  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 62  1  0  0  0  0
 23 61  1  0  0  0  0
 22 60  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 18 56  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 13 48  1  0  0  0  0
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 12 47  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  6 38  1  6  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 19 57  1  0  0  0  0
  7 39  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
NP0040071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C([H])N([H])C(=C1[H])[N+]([O-])=O)[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H34N2O6/c1-14(8-9-16(23)19(2,3)28-5)7-6-10-20(4,25)17(24)11-15-12-18(21-13-15)22(26)27/h7,12-13,16-17,21,23-25H,6,8-11H2,1-5H3/b14-7+/t16-,17+,20+/m1/s1

> <INCHI_KEY>
KJBJDUVOMHYMJT-FSJPTOSESA-N

> <FORMULA>
C20H34N2O6

> <MOLECULAR_WEIGHT>
398.5

> <EXACT_MASS>
398.241686823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.776702102534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(2S,3S,6E,10R)-2,3,10-trihydroxy-11-methoxy-3,7,11-trimethyldodec-6-en-1-yl]-1H-pyrrol-2-yl}nitro)-lambda1-oxidanyl

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5706032883333334

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.521474036697956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.351522870740705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2163247026409527

> <JCHEM_POLAR_SURFACE_AREA>
128.85000000000002

> <JCHEM_REFRACTIVITY>
107.60799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S,3S,6E,10R)-2,3,10-trihydroxy-11-methoxy-3,7,11-trimethyldodec-6-en-1-yl]-1H-pyrrol-2-ylnitro}-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    2.5783    3.3796    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7314    3.7200    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    2.4931   -1.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6238    3.7636   -1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.4836   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.0844   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.9442   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.7948   -2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.9054   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.9564   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -3.0420    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -1.7745    1.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852   -0.7878    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.2364    2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7910   -2.1089    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.1032    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.8742    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.7687   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.2674   -1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.7007   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    2.0481   -1.2672 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.3849    1.4921   -0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337    2.8761   -2.1872 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7653    0.8360    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    4.0771    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    3.8124    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    2.4280    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8904    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.6541    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.5137    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    3.8084    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    4.7171   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.4473   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    2.2335   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    4.0986   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.8479   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    1.4328   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.2220   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.1067   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.6345   -3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.6769   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.0628   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.9410   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -3.9261   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.8336   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.3831    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.8647    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1885    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.1039    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.3135    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -2.7222    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.7960   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.7051   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.8029    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.2352    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.0976   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    2.9482   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.2489    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
 28 24  2  0
  6  3  1  0
 18 15  1  0
  3  4  1  0
 24 25  1  0
 24 23  1  0
 10 11  1  0
 15 14  1  0
 15 16  1  0
 23 22  1  0
 15 17  1  1
 14 13  1  0
  3  5  1  0
 22 21  2  0
  3  2  1  1
 13 12  1  0
  2  1  1  0
 21 28  1  0
 18 19  1  0
 12 10  2  0
  6  7  1  0
 21 20  1  0
 10  9  1  0
  9  8  1  0
 20 18  1  0
 25 27  1  0
 25 26  2  0
 28 62  1  0
 23 61  1  0
 22 60  1  0
 20 58  1  0
 20 59  1  0
 18 56  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  0
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  6 38  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 19 57  1  0
  7 39  1  0
M  CHG  2  25   1  27  -1
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       2.578   3.380   2.260  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.442   3.187   0.859  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.598   2.678   0.152  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.097   1.357   0.751  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.731   3.720   0.182  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.122   2.493  -1.331  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.624   3.764  -1.795  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.976   1.484  -1.530  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.467   0.084  -1.922  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.353  -0.944  -1.847  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.275  -0.795  -2.889  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.384  -1.905  -0.901  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.348  -2.956  -0.623  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.085  -3.042   0.849  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.699  -1.775   1.507  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.385  -0.788   1.955  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.335  -2.236   2.719  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.792  -1.104   0.627  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.791  -2.109   0.351  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.479   0.103   1.297  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.341   0.874   0.334  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.904   1.769  -0.631  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.999   2.267  -1.291  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.124   1.701  -0.761  0.00  0.00           C+0
HETATM   25  N   UNK     0      -6.410   2.048  -1.267  0.00  0.00           N+1
HETATM   26  O   UNK     0      -7.385   1.492  -0.752  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.434   2.876  -2.187  0.00  0.00           O-1
HETATM   28  C   UNK     0      -4.765   0.836   0.246  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.386   4.077   2.493  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.644   3.812   2.629  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.729   2.428   2.776  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.852   0.890   0.111  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.273   0.654   0.910  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.558   1.514   1.732  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.170   3.808   1.182  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.365   4.717  -0.085  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.540   3.447  -0.505  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.968   2.233  -1.977  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.073   4.099  -1.058  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.308   1.848  -2.322  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.355   1.433  -0.628  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.301  -0.222  -1.283  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.871   0.107  -2.942  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.724  -0.635  -3.875  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.362  -1.677  -2.979  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.364   0.063  -2.657  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.242  -1.941  -0.229  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.778  -3.926  -0.904  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.543  -2.834  -1.244  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.765  -3.383   1.456  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.811  -3.865   0.924  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.769  -0.189   1.127  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.010  -0.104   2.724  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.227  -1.313   2.421  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.130  -2.722   2.418  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.361  -0.796  -0.331  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.428  -1.705  -0.266  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.740   0.803   1.699  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.103  -0.235   2.134  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.907   2.098  -0.898  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.993   2.948  -2.043  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.443   0.249   0.855  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    6    4    5    2                                             
CONECT    4    3   32   33   34                                             
CONECT    5    3   35   36   37                                             
CONECT    6    8    3    7   38                                             
CONECT    7    6   39                                                       
CONECT    8    6    9   40   41                                             
CONECT    9   10    8   42   43                                             
CONECT   10   11   12    9                                                  
CONECT   11   10   44   45   46                                             
CONECT   12   13   10   47                                                  
CONECT   13   14   12   48   49                                             
CONECT   14   15   13   50   51                                             
CONECT   15   18   14   16   17                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   55                                                       
CONECT   18   15   19   20   56                                             
CONECT   19   18   57                                                       
CONECT   20   21   18   58   59                                             
CONECT   21   22   28   20                                                  
CONECT   22   23   21   60                                                  
CONECT   23   24   22   61                                                  
CONECT   24   28   25   23                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   21   62                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END

RDKit          3D

62 62  0  0  0  0  0  0  0  0999 V2000
    2.5783    3.3796    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.1866    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    2.6776    0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0966    1.3575    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314    3.7200    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    2.4931   -1.3310 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6238    3.7636   -1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.4836   -1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.0844   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -0.9442   -1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -0.7948   -2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -1.9054   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -2.9564   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -3.0420    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -1.7745    1.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3852   -0.7878    1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.2364    2.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.1044    0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7910   -2.1089    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    0.1032    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    0.8742    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    1.7687   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995    2.2674   -1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.7007   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4096    2.0481   -1.2672 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.3849    1.4921   -0.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337    2.8761   -2.1872 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.7653    0.8360    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    4.0771    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    3.8124    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295    2.4280    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.8904    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.6541    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.5137    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    3.8084    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    4.7171   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.4473   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    2.2335   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    4.0986   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    1.8479   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    1.4328   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.2220   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.1067   -2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.6345   -3.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.6769   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.0628   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -1.9410   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -3.9261   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.8336   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.3831    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110   -3.8647    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.1885    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.1039    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -1.3135    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -2.7222    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -0.7960   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -1.7051   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    0.8029    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.2352    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.0976   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    2.9482   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.2489    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
 28 24  2  0
  6  3  1  0
 18 15  1  0
  3  4  1  0
 24 25  1  0
 24 23  1  0
 10 11  1  0
 15 14  1  0
 15 16  1  0
 23 22  1  0
 15 17  1  1
 14 13  1  0
  3  5  1  0
 22 21  2  0
  3  2  1  1
 13 12  1  0
  2  1  1  0
 21 28  1  0
 18 19  1  0
 12 10  2  0
  6  7  1  0
 21 20  1  0
 10  9  1  0
  9  8  1  0
 20 18  1  0
 25 27  1  0
 25 26  2  0
 28 62  1  0
 23 61  1  0
 22 60  1  0
 20 58  1  0
 20 59  1  0
 18 56  1  6
 14 50  1  0
 14 51  1  0
 13 48  1  0
 13 49  1  0
 12 47  1  0
  9 42  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  6 38  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 19 57  1  0
  7 39  1  0
M  CHG  2  25   1  27  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄N₂O₆

Average Mass

398.5000 Da

Monoisotopic Mass

398.24169 Da

IUPAC Name

({4-[(2S,3S,6E,10R)-2,3,10-trihydroxy-11-methoxy-3,7,11-trimethyldodec-6-en-1-yl]-1H-pyrrol-2-yl}nitro)-lambda1-oxidanyl

Traditional Name

{4-[(2S,3S,6E,10R)-2,3,10-trihydroxy-11-methoxy-3,7,11-trimethyldodec-6-en-1-yl]-1H-pyrrol-2-ylnitro}-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C1=C([H])N([H])C(=C1[H])[N+]([O-])=O)[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H34N2O6/c1-14(8-9-16(23)19(2,3)28-5)7-6-10-20(4,25)17(24)11-15-12-18(21-13-15)22(26)27/h7,12-13,16-17,21,23-25H,6,8-11H2,1-5H3/b14-7+/t16-,17+,20+/m1/s1

InChI Key

KJBJDUVOMHYMJT-FSJPTOSESA-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. (CMB-M0423)	JEOL database	Raju, R., et al, Org. Lett. 12, 5158 (2010)

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	2.95	ALOGPS
logP	2.57	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.61 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	1	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

Raju, R., et al. (2010). Raju, R., et al, Org. Lett. 12, 5158 (2010). Org. Lett..

Showing NP-Card for heronapyrrole A (NP0040071)

MOL for NP0040071 (heronapyrrole A)

3D MOL for NP0040071 (heronapyrrole A)

3D SDF for NP0040071 (heronapyrrole A)

3D-SDF for NP0040071 (heronapyrrole A)

PDB for NP0040071 (heronapyrrole A)

3D PDB for NP0040071 (heronapyrrole A)

SMILES for NP0040071 (heronapyrrole A)

INCHI for NP0040071 (heronapyrrole A)

Structure for NP0040071 (heronapyrrole A)

3D Structure for NP0040071 (heronapyrrole A)