NP-MRD: Showing NP-Card for Heronapyrrole B (NP0138043)

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Record Information

Version

2.0

Created at

2022-05-31 16:44:25 UTC

Updated at

2022-05-31 16:44:25 UTC

NP-MRD ID

NP0138043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heronapyrrole B

Description

Heronapyrrole B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Heronapyrrole B was first documented in 2018 (PMID: 30270625). Based on a literature review very few articles have been published on Heronapyrrole B (PMID: 30116041).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218442D          

 30 30  0  0  1  0            999 V2000
    1.2822    5.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    7.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    7.4123    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
    1.6769    0.8286   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -0.3913   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.0195    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.5168   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.2054    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.2748    0.8537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3163    0.5066    2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.7920    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    1.4713   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    1.2248   -1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    2.0748   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.1558   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.3387    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844   -0.3527   -0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344   -0.0119   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790   -0.5432   -2.8663 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.3800   -0.1753   -4.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5351   -1.4852   -2.6181 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8398    0.9346   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -0.9589    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -0.0043    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.5786    1.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1799   -1.7312    1.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -0.8280    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.4497   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -1.2457    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734   -1.8577   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.6050   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.2661   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.6518   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9185    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -1.2665   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.3811   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.5943    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -1.1146    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    1.2325    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    0.8522    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.4690    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.8378   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    2.2617    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    1.7449   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    2.9086   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    2.5402    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542    0.2409    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904   -1.0722   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4689    1.4225   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.8706    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.2938   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    0.2199    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    0.9509    0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    0.2046    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -2.4664    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    1.3565   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    0.4712   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.4156   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146   -0.8462   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -0.7936    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -2.3343    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -1.5988   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 19  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  3  2  2  0
  2  1  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 19 12  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  1
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 19 46  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 23 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
M  CHG  2  16   1  18  -1
M  END


  Mrv1652305312218442D          

 30 30  0  0  1  0            999 V2000
    1.2822    5.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    7.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    7.4123    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCC(C)(O)[C@@]([H])(O)CC1=CNC(=C1)N(=O)=O)=C(\C)CC[C@@]([H])(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O6/c1-13(7-8-15(22)18(2,3)24)6-5-9-19(4,25)16(23)10-14-11-17(20-12-14)21(26)27/h6,11-12,15-16,20,22-25H,5,7-10H2,1-4H3/b13-6+/t15-,16+,19?/m1/s1

> <INCHI_KEY>
IQLMWMXFFNAONP-ORGRRWNKSA-N

> <FORMULA>
C19H32N2O6

> <MOLECULAR_WEIGHT>
384.473

> <EXACT_MASS>
384.226036758

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04759176503144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6E,10R)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodec-6-ene-2,3,10,11-tetrol

> <JCHEM_LOGP>
1.9274767846666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.44261879305996

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.675081719786595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139000804

> <JCHEM_POLAR_SURFACE_AREA>
142.53

> <JCHEM_REFRACTIVITY>
103.86099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6E,10R)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodec-6-ene-2,3,10,11-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       2.393  10.550   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.727   9.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   7.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.933   5.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.853   5.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.727   5.160   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.615  -1.536   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.395   9.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.061  12.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.727  12.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.727  14.400   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.061  13.630   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       5.061  15.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.393  15.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.060  15.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.163  16.504   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.623  13.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂N₂O₆

Average Mass

384.4730 Da

Monoisotopic Mass

384.22604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1255704-24-5

SMILES

[H]\C(CCC(C)(O)[C@@]([H])(O)CC1=CNC(=C1)N(=O)=O)=C(\C)CC[C@@]([H])(O)C(C)(C)O

InChI Identifier

InChI=1S/C19H32N2O6/c1-13(7-8-15(22)18(2,3)24)6-5-9-19(4,25)16(23)10-14-11-17(20-12-14)21(26)27/h6,11-12,15-16,20,22-25H,5,7-10H2,1-4H3/b13-6+/t15-,16+,19?/m1/s1

InChI Key

IQLMWMXFFNAONP-ORGRRWNKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Nitroaromatic compound
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Tertiary alcohol
C-nitro compound
Secondary alcohol
Organic nitro compound
Organic oxoazanium
Polyol
Azacycle
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic salt
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

27025422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49855816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding XB, Brimble MA, Furkert DP: Reactivity of 2-Nitropyrrole Systems: Development of Improved Synthetic Approaches to Nitropyrrole Natural Products. J Org Chem. 2018 Oct 19;83(20):12460-12470. doi: 10.1021/acs.joc.8b01692. Epub 2018 Oct 10. [PubMed:30270625 ]
Khalil ZG, Cruz-Morales P, Licona-Cassani C, Marcellin E, Capon RJ: Inter-Kingdom beach warfare: Microbial chemical communication activates natural chemical defences. ISME J. 2019 Jan;13(1):147-158. doi: 10.1038/s41396-018-0265-z. Epub 2018 Aug 16. [PubMed:30116041 ]

Showing NP-Card for Heronapyrrole B (NP0138043)

MOL for NP0138043 (Heronapyrrole B)

3D MOL for NP0138043 (Heronapyrrole B)

3D SDF for NP0138043 (Heronapyrrole B)

3D-SDF for NP0138043 (Heronapyrrole B)

PDB for NP0138043 (Heronapyrrole B)

3D PDB for NP0138043 (Heronapyrrole B)

SMILES for NP0138043 (Heronapyrrole B)

INCHI for NP0138043 (Heronapyrrole B)

Structure for NP0138043 (Heronapyrrole B)

3D Structure for NP0138043 (Heronapyrrole B)