NP-MRD: Showing NP-Card for Bacilosarcin C (NP0010686)

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Record Information

Version

2.0

Created at

2021-01-05 20:07:18 UTC

Updated at

2021-07-15 17:06:47 UTC

NP-MRD ID

NP0010686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacilosarcin C

Provided By

NPAtlas

Description

2-[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Bacilosarcin C is found in Bacillus. Based on a literature review very few articles have been published on 2-[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

 69 71  0  0  0  0            999 V2000
   -1.5811    3.6127    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    2.8249    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6884    3.4923    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.3994    1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9948    0.4937    0.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6210    0.8078    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.0474    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1057    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2844    0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9167    1.5612   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5978   -1.2225    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0793    1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3776   -2.5277    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.6793    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6131   -0.2881    0.0427 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1694    0.4294    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4498    1.8928    1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8868    2.1940    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    3.3714    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9708   -0.5204    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7164    1.2766    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 35 24  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
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  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
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 23 62  1  0  0  0  0
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 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
M  END

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -1.5811    3.6127    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    2.8249    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242107403D          

 69 71  0  0  0  0            999 V2000
   -1.5811    3.6127    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    2.8249    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6884    3.4923    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.3994    1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9948    0.4937    0.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6210    0.8078    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.0474    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1057    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2844    0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9167    1.5612   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.0999    1.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5978   -1.2225    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0793    1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8236   -3.3535    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.5277    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.6793    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7675   -2.3406    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -0.2881    0.0427 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1694    0.4294    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4498    1.8928    1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8868    2.1940    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    3.3714    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    1.1957    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.1824   -0.9742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1155   -0.2740   -0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8624   -0.8848   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488   -0.8052   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.3811   -2.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -2.0346   -3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -2.1124   -3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -2.7754   -4.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.5393   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.5687   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -2.1548   -3.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0993    4.4589    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0473    3.6773    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.3584    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.9741    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.5204    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6745   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -0.3820   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.1629    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.7431    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -3.9823    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -3.0662    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.8775    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -3.3270    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.0935   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -2.7237   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -1.5977    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -3.1725    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    0.0539   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.0023    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.3280    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    2.4957    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    1.2766    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.9840   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.0688    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.5291   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768   -0.2878   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149   -1.3407   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -2.5090   -4.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.9495   -4.9275 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 19 11  1  0  0  0  0
 35 24  1  0  0  0  0
 32 26  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
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  5 45  1  1  0  0  0
  6 46  1  0  0  0  0
  9 47  1  6  0  0  0
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 18 58  1  0  0  0  0
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 23 62  1  0  0  0  0
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 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])[C@@]([H])(C([H])([H])[H])[C@@](O[H])(O[C@]1([H])[C@]([H])(O[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C2=C(O[H])C([H])=C([H])C([H])=C2C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)20(30)21-15(10-18(28)29)25-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,25,27,30,33H,8-10H2,1-4H3,(H,26,31)(H,28,29)/t12-,14-,15-,17-,20-,21-,24-/m0/s1

> <INCHI_KEY>
AGFNOCSXEIUTSA-SHJDBJNPSA-N

> <FORMULA>
C24H34N2O9

> <MOLECULAR_WEIGHT>
494.541

> <EXACT_MASS>
494.226430683

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12725845301074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.6002824446244492

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.650093844254185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1727951944047246

> <JCHEM_PKA_STRONGEST_BASIC>
7.645915193310663

> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998

> <JCHEM_REFRACTIVITY>
122.37129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -1.5811    3.6127    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    2.8249    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6884    3.4923    1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    1.3994    1.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.4937    0.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6210    0.8078    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.0474    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -1.1057    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.2844    0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9167    1.5612   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.0999    1.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5978   -1.2225    1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0793    1.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8236   -3.3535    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.5277    2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.6793    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7675   -2.3406    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -0.2881    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.4294    1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4498    1.8928    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868    2.1940    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    3.3714    1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    1.1957    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.1824   -0.9742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1155   -0.2740   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.8848   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2488   -0.8052   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.3811   -2.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2597   -2.0346   -3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -2.1124   -3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -2.7754   -4.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.5393   -2.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -1.5687   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210   -2.1548   -3.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.9425   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    4.6036    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    3.8227   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    3.1275    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4440    3.0227   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    4.4589    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    2.8784    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    3.6773    2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.3584    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.9741    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.5204    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6745   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -0.3820   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.1629    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.7431    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -3.9823    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -3.0662    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.8775    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -3.3270    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.0935   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -2.7237   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183   -1.5977    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -3.1725    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    0.0539   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213    0.0023    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.3280    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    2.4957    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    1.2766    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.9840   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.0688    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.5291   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7768   -0.2878   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0149   -1.3407   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -2.5090   -4.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.9495   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  7  9  1  0
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  9 11  1  0
 11 12  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 35 24  1  0
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  1 36  1  0
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 29 68  1  0
 31 69  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      -1.581   3.613   0.748  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.853   2.825   0.894  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.688   3.492   1.999  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.701   1.399   1.221  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.995   0.494   0.310  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.621   0.808   0.044  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.451  -0.047   0.433  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.175  -1.106   1.019  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.875   0.284   0.161  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.917   1.561  -0.368  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.727   0.100   1.403  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.598  -1.222   1.833  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.572  -2.079   1.418  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.824  -3.353   0.970  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.378  -2.528   2.498  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.399  -1.679   0.248  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.768  -2.341   0.353  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.613  -0.288   0.043  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.169   0.429   1.190  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.450   1.893   1.205  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.887   2.194   0.991  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.277   3.371   1.097  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.767   1.196   0.683  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.749   0.182  -0.974  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.115  -0.274  -0.609  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.862  -0.885  -1.740  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.249  -0.805  -1.793  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.932  -1.381  -2.831  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.260  -2.035  -3.818  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.854  -2.112  -3.760  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.222  -2.775  -4.765  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.147  -1.539  -2.724  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.692  -1.569  -2.610  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.021  -2.155  -3.489  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.081  -0.943  -1.528  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.717   4.604   1.292  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.300   3.823  -0.305  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.759   3.127   1.315  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.444   3.023  -0.032  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.099   4.459   1.635  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.522   2.878   2.324  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.047   3.677   2.880  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.145   1.358   2.216  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.711   0.974   1.514  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.971  -0.520   0.835  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.356   1.675  -0.461  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.269  -0.382  -0.672  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.470   2.163   0.285  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.306   0.743   2.199  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.563  -3.982   0.431  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.966  -3.066   0.352  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.545  -3.878   1.908  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.979  -3.327   2.938  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.959  -2.094  -0.705  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.126  -2.724  -0.610  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.518  -1.598   0.722  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.748  -3.172   1.073  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.250   0.054  -0.861  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.721   0.002   2.071  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.220   2.328   2.229  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.815   2.496   0.524  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.716   1.277   0.387  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.697   0.984  -1.712  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.005  -1.069   0.172  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.758   0.529  -0.189  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.777  -0.288  -1.011  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.015  -1.341  -2.907  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.767  -2.509  -4.660  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.303  -2.950  -4.928  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   43   44                                             
CONECT    5    4    6   24   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   47                                             
CONECT   10    9   48                                                       
CONECT   11    9   12   19   49                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   53                                                       
CONECT   16   13   17   18   54                                             
CONECT   17   16   55   56   57                                             
CONECT   18   16   19   58                                                  
CONECT   19   18   20   11   59                                             
CONECT   20   19   21   60   61                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   62                                                       
CONECT   24    5   25   35   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29   67                                                  
CONECT   29   28   30   68                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   69                                                       
CONECT   32   30   33   26                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   24                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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 31 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2S,3S,5S,6S)-6-Hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-C-hydroxycarbonimidoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetate	Generator

Chemical Formula

C₂₄H₃₄N₂O₉

Average Mass

494.5410 Da

Monoisotopic Mass

494.22643 Da

IUPAC Name

2-[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid

Traditional Name

[(2S,3S,5S,6S)-6-hydroxy-2-[(S)-hydroxy({[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]carbamoyl})methyl]-5,6-dimethylmorpholin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1O[C@](C)(O)[C@H](C)N[C@H]1CC(O)=O)[C@@H]1CC2=C(C(=O)O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)20(30)21-15(10-18(28)29)25-12(3)24(4,33)35-21/h5-7,11-12,14-15,17,20-21,25,27,30,33H,8-10H2,1-4H3,(H,26,31)(H,28,29)/t12-,14-,15-,17-,20-,21-,24-/m0/s1

InChI Key

AGFNOCSXEIUTSA-SHJDBJNPSA-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
Bacillus	NPAtlas	22412803

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Morpholine
Oxazinane
Benzenoid
1,3-aminoalcohol
Vinylogous acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Azacycle
Oxacycle
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Carbonyl group
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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
logP	0.7	ALOGPS
logP	-0.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	174.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.37 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000236

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132549711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bacilosarcin C (NP0010686)

MOL for NP0010686 (Bacilosarcin C)

3D MOL for NP0010686 (Bacilosarcin C)

3D SDF for NP0010686 (Bacilosarcin C)

3D-SDF for NP0010686 (Bacilosarcin C)

PDB for NP0010686 (Bacilosarcin C)

3D PDB for NP0010686 (Bacilosarcin C)

SMILES for NP0010686 (Bacilosarcin C)

INCHI for NP0010686 (Bacilosarcin C)

Structure for NP0010686 (Bacilosarcin C)

3D Structure for NP0010686 (Bacilosarcin C)