NP-MRD: Showing NP-Card for A32390A (NP0021829)

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Record Information

Version

2.0

Created at

2021-01-06 07:05:20 UTC

Updated at

2021-07-15 17:37:24 UTC

NP-MRD ID

NP0021829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A32390A

Provided By

NPAtlas

Description

A32390A is found in Pyrenochaeta sp. A32390A was first documented in 1978 (PMID: 627520). Based on a literature review very few articles have been published on (2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105193D          

 56 55  0  0  0  0            999 V2000
    6.3955   -0.5559   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.2337   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.9279    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.2118    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.7681    1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.0985    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.9647    0.9905 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0242   -1.5704    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -0.3325    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.5543   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -2.7299   -1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.2406   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9693   -0.0719   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9377   -3.6061   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -2.3575   -1.2250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6385   -1.2580   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.0104   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.2589   -2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.0102   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2998   -1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    3.1662   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8685    2.1833    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.9657    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.8666   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1130   -2.8791   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.0320   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0081   -0.5696    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.8298    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9986    2.9956    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0172    3.9397   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 20 23  2  3  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  0  0  0  0
 12 37  1  6  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 22 43  1  0  0  0  0
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 28 56  1  0  0  0  0
M  END

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
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    5.4531    0.2337   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.9279    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0242   -1.5704    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -0.3325    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.5543   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -2.7299   -1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.2406   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
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  7 31  1  0
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M  END


  Mrv1652306242105193D          

 56 55  0  0  0  0            999 V2000
    6.3955   -0.5559   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.2337   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.9279    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.2118    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.7681    1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6742   -1.0320   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.3359    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.6393    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -4.3258   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.2531   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.6606   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    4.1182   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    3.0216   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    2.8140    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    1.9003    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594    1.5985    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -0.5696    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.8298    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.3872    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    2.5142    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    4.0269    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9956    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    2.3797   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.6774   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    3.9397   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 20 23  2  3  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  0  0  0  0
 12 37  1  6  0  0  0
 13 38  1  0  0  0  0
 14 39  1  1  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])OC(=O)C(N=C([H])[H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])OC(=O)C(N=C([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,5-8H2,1-4H3/t11-,12-,15-,16-/m1/s1

> <INCHI_KEY>
YNPCISSLHKFMKR-CZPYZCIJSA-N

> <FORMULA>
C18H28N2O8

> <MOLECULAR_WEIGHT>
400.428

> <EXACT_MASS>
400.18456587

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40615039232908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.1305579279999989

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385579663198598

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.580096050671116

> <JCHEM_PKA_STRONGEST_BASIC>
3.890813267387383

> <JCHEM_POLAR_SURFACE_AREA>
158.24

> <JCHEM_REFRACTIVITY>
99.84679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    6.3955   -0.5559   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.2337   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.9279    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.2118    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.7681    1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.0985    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.9647    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.5704    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -0.3325    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.5543   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -2.7299   -1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.2406   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9693   -0.0719   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -2.4114   -0.8690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9377   -3.6061   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -2.3575   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.2580   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.0104   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.2589   -2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.0102   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2998   -1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    3.1662   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    0.7568    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    1.8332    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5759    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    2.1833    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.9657    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.8666   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -0.7446    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.0536   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -3.0297    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -1.9853    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.3031    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.3729    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.7290   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.8791   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.0320   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.3359    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.6393    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -4.3258   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.2531   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.6606   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    4.1182   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    3.0216   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    2.8140    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    1.9003    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594    1.5985    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -0.5696    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.8298    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.3872    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    2.5142    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    4.0269    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9956    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    2.3797   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.6774   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    3.9397   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 20 23  2  3
 23 24  1  0
 23 25  1  0
  3 26  2  3
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
 10 35  1  6
 11 36  1  0
 12 37  1  6
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.396  -0.556  -0.502  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.453   0.234  -0.829  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.655   0.928   0.112  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.575   0.212   0.788  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.833   0.768   1.631  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.364  -1.099   0.498  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.417  -1.965   0.991  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.024  -1.570   0.603  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.676  -0.333   1.092  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.824  -1.554  -0.880  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.141  -2.730  -1.528  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.631  -1.241  -1.193  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.969  -0.072  -0.518  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.475  -2.411  -0.869  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.938  -3.606  -1.457  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.919  -2.357  -1.225  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.639  -1.258  -0.899  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.727  -0.010  -1.424  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.054   0.259  -2.439  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.599   1.010  -0.814  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.653   2.300  -1.407  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.705   3.166  -1.295  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.320   0.757   0.255  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.180   1.833   0.821  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.301  -0.576   0.915  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.869   2.183   0.381  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.075   2.966   1.350  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.999   2.867  -0.351  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.645  -0.745   0.531  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.965  -1.054  -1.272  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.605  -3.030   0.708  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.416  -1.985   2.123  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.352  -2.303   1.115  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.267  -0.373   1.974  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.445  -0.729  -1.304  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.113  -2.879  -1.632  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.674  -1.032  -2.324  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.477  -0.336   0.304  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.393  -2.639   0.235  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.577  -4.326  -1.252  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.406  -3.253  -0.692  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.046  -2.661  -2.316  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.868   4.118  -1.796  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.795   3.022  -0.759  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.957   2.814   0.367  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.950   1.900   1.917  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.259   1.599   0.737  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.008  -0.570   1.763  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.284  -0.830   1.301  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.672  -1.387   0.233  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.149   2.514   2.356  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.460   4.027   1.418  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.999   2.996   1.068  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.950   2.380  -0.053  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.793   2.677  -1.430  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.017   3.940  -0.135  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   31   32                                             
CONECT    8    7    9   10   33                                             
CONECT    9    8   34                                                       
CONECT   10    8   11   12   35                                             
CONECT   11   10   36                                                       
CONECT   12   10   13   14   37                                             
CONECT   13   12   38                                                       
CONECT   14   12   15   16   39                                             
CONECT   15   14   40                                                       
CONECT   16   14   17   41   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   43   44                                                  
CONECT   23   20   24   25                                                  
CONECT   24   23   45   46   47                                             
CONECT   25   23   48   49   50                                             
CONECT   26    3   27   28                                                  
CONECT   27   26   51   52   53                                             
CONECT   28   26   54   55   56                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
    6.3955   -0.5559   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    0.2337   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.9279    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.2118    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.7681    1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -1.0985    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.9647    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -1.5704    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -0.3325    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.5543   -0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1413   -2.7299   -1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -1.2406   -1.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9693   -0.0719   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -2.4114   -0.8690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9377   -3.6061   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -2.3575   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.2580   -0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.0104   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.2589   -2.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988    1.0102   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    2.2998   -1.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    3.1662   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    0.7568    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796    1.8332    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015   -0.5759    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685    2.1833    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    2.9657    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.8666   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -0.7446    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.0536   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -3.0297    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -1.9853    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.3031    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -0.3729    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.7290   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.8791   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.0320   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -0.3359    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.6393    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -4.3258   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -3.2531   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.6606   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    4.1182   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    3.0216   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    2.8140    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505    1.9003    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2594    1.5985    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0081   -0.5696    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.8298    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.3872    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    2.5142    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    4.0269    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    2.9956    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    2.3797   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928    2.6774   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0172    3.9397   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 20 23  2  3
 23 24  1  0
 23 25  1  0
  3 26  2  3
 26 27  1  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  1
  9 34  1  0
 10 35  1  6
 11 36  1  0
 12 37  1  6
 13 38  1  0
 14 39  1  1
 15 40  1  0
 16 41  1  0
 16 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3R,4R,5R)-2,3,4,5-Tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoic acid	Generator

Chemical Formula

C₁₈H₂₈N₂O₈

Average Mass

400.4280 Da

Monoisotopic Mass

400.18457 Da

IUPAC Name

(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoate

Traditional Name

(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-{[3-methyl-2-(methylideneamino)but-2-enoyl]oxy}hexyl 3-methyl-2-(methylideneamino)but-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)=C(N=C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)C(N=C)=C(C)C

InChI Identifier

InChI=1S/C18H28N2O8/c1-9(2)13(19-5)17(25)27-7-11(21)15(23)16(24)12(22)8-28-18(26)14(20-6)10(3)4/h11-12,15-16,21-24H,5-8H2,1-4H3/t11-,12-,15-,16-/m1/s1

InChI Key

YNPCISSLHKFMKR-CZPYZCIJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Pyrenochaeta sp.	NPAtlas	627520

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	-0.09	ALOGPS
logP	-1.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	3.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.24 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	99.85 m³·mol⁻¹	ChemAxon
Polarizability	40.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002396

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marconi GG, Molloy BB, Nagarajan R, Martin JW, Deeter JB, Occolowitz JL: A32390A, a new biologically active metabolite. II. Isolation and structure. J Antibiot (Tokyo). 1978 Jan;31(1):27-32. doi: 10.7164/antibiotics.31.27. [PubMed:627520 ]

Showing NP-Card for A32390A (NP0021829)

MOL for NP0021829 (A32390A)

3D MOL for NP0021829 (A32390A)

3D SDF for NP0021829 (A32390A)

3D-SDF for NP0021829 (A32390A)

PDB for NP0021829 (A32390A)

3D PDB for NP0021829 (A32390A)

SMILES for NP0021829 (A32390A)

INCHI for NP0021829 (A32390A)

Structure for NP0021829 (A32390A)

3D Structure for NP0021829 (A32390A)