NP-MRD: Showing NP-Card for ICM 0201 (NP0026299)

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Record Information

Version

2.0

Created at

2021-06-19 18:12:11 UTC

Updated at

2021-06-29 23:51:45 UTC

NP-MRD ID

NP0026299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ICM 0201

Provided By

JEOL Database JEOL Logo

Description

ICM 0201 is found in Cunninghamella sp. F-1490. ICM 0201 was first documented in 2003 (Someno, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120123D          

 32 34  0  0  0  0            999 V2000
    0.3775    2.8999   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.3528   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.0816   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.8872   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3947   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.9760   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.8697   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3936   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4316    0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.5776    1.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4906   -0.0515    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.0089    3.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3059   -2.3088    4.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -3.2701    4.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.8963    2.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6095   -1.8351    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074   -1.5186    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.3669    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0081   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.0759   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.3447   -3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.9375   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4032    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.8155    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.5546    4.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.2118    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.1078    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9847    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7562    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.3017    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.5822    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  9  4  2  0  0  0  0
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  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  8 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  0  0  0  0
 11 17  1  0  0  0  0
  2  3  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
 10 24  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 14 28  1  1  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 18 32  1  0  0  0  0
  3 20  1  0  0  0  0
M  END

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.3775    2.8999   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.3528   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.0816   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.8872   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3947   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.9760   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.8697   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3936   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4316    0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.5776    1.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4906   -0.0515    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.0089    3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.3088    4.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -3.2701    4.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.8963    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -1.8351    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074   -1.5186    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.3669    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0081   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.0759   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.3447   -3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.9375   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4032    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.8155    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.5546    4.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.2118    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.1078    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9847    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7562    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.3017    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.5822    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  9  4  2  0
  9  8  1  0
  5  6  2  0
  5  4  1  0
 11 12  1  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
  6  7  1  0
 11 25  1  6
  9 10  1  0
 14 15  1  0
  8 19  1  0
 17 18  1  1
 19 17  1  0
  4  2  1  0
 11 10  1  0
  2  1  2  0
 11 17  1  0
  2  3  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 16 30  1  0
 16 31  1  0
 14 28  1  1
 13 26  1  0
 13 27  1  0
 15 29  1  0
 18 32  1  0
  3 20  1  0
M  END


  Mrv1652306192120123D          

 32 34  0  0  0  0            999 V2000
    0.3775    2.8999   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.3528   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.0816   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.8872   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3947   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.9760   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.8697   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3936   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4316    0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.5776    1.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4906   -0.0515    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.0089    3.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3059   -2.3088    4.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -3.2701    4.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.8963    2.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6095   -1.8351    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074   -1.5186    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.3669    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0081   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6355   -2.9375   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4032    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.8155    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6406   -2.1078    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9847    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7562    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.3017    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.5822    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 11 25  1  6  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  8 19  1  0  0  0  0
 17 18  1  1  0  0  0
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  4  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  0  0  0  0
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  2  3  1  0  0  0  0
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 15 29  1  0  0  0  0
 18 32  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2N([H])[C@]3([H])OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(O[H])OC2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO6/c14-6-4-12(17)11(18-5-6)13-9-7(10(15)16)2-1-3-8(9)19-12/h1-3,6,11,13-14,17H,4-5H2,(H,15,16)/t6-,11+,12+/m0/s1

> <INCHI_KEY>
SKFNUBZVZUFBSE-ZYDDLXRUSA-N

> <FORMULA>
C12H13NO6

> <MOLECULAR_WEIGHT>
267.237

> <EXACT_MASS>
267.074287143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.518845806639963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S,8R)-6,8-dihydroxy-4,9-dioxa-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),10,12-triene-14-carboxylic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
1.0418394683333334

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.906117579632317

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.153823861216778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.626765932219005

> <JCHEM_POLAR_SURFACE_AREA>
108.25000000000001

> <JCHEM_REFRACTIVITY>
63.3661

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,8R)-6,8-dihydroxy-4,9-dioxa-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),10,12-triene-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.3775    2.8999   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.3528   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.0816   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.8872   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3947   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.9760   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.8697   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3936   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4316    0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.5776    1.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4906   -0.0515    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.0089    3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.3088    4.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -3.2701    4.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.8963    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -1.8351    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074   -1.5186    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.3669    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0081   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.0759   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.3447   -3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.9375   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4032    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.8155    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.5546    4.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.2118    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.1078    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9847    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7562    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.3017    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.5822    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  9  4  2  0
  9  8  1  0
  5  6  2  0
  5  4  1  0
 11 12  1  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
  6  7  1  0
 11 25  1  6
  9 10  1  0
 14 15  1  0
  8 19  1  0
 17 18  1  1
 19 17  1  0
  4  2  1  0
 11 10  1  0
  2  1  2  0
 11 17  1  0
  2  3  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 16 30  1  0
 16 31  1  0
 14 28  1  1
 13 26  1  0
 13 27  1  0
 15 29  1  0
 18 32  1  0
  3 20  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       0.378   2.900  -0.194  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.957   2.353  -1.116  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.508   3.082  -2.105  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.150   0.887  -1.298  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.651   0.395  -2.518  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.817  -0.976  -2.720  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.494  -1.870  -1.704  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.010  -1.394  -0.486  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.800  -0.009  -0.266  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.318   0.432   0.973  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.318  -0.578   1.786  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.491  -0.052   3.097  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.115  -1.009   3.952  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.306  -2.309   4.072  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.034  -3.270   4.832  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.006  -2.896   2.694  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.610  -1.835   1.787  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.907  -1.519   2.325  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.746  -2.367   0.461  0.00  0.00           O+0
HETATM   20  H   UNK     0       1.317   4.008  -1.848  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.913   1.076  -3.325  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.203  -1.345  -3.667  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.636  -2.938  -1.852  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.032   1.403   1.085  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.300  -0.816   1.354  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.227  -0.555   4.943  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.132  -1.212   3.595  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.641  -2.108   4.588  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.012  -2.985   5.763  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.668  -3.756   2.801  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.922  -3.302   2.244  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.040  -0.582   2.076  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    1    3                                                  
CONECT    3    2   20                                                       
CONECT    4    9    5    2                                                  
CONECT    5    6    4   21                                                  
CONECT    6    5    7   22                                                  
CONECT    7    8    6   23                                                  
CONECT    8    7    9   19                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11   24                                                  
CONECT   11   12   25   10   17                                             
CONECT   12   11   13                                                       
CONECT   13   14   12   26   27                                             
CONECT   14   16   13   15   28                                             
CONECT   15   14   29                                                       
CONECT   16   17   14   30   31                                             
CONECT   17   16   18   19   11                                             
CONECT   18   17   32                                                       
CONECT   19    8   17                                                       
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   16                                                            
CONECT   32   18                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

RDKit          3D

32 34  0  0  0  0  0  0  0  0999 V2000
    0.3775    2.8999   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    2.3528   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    3.0816   -2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.8872   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.3947   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -0.9760   -2.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.8697   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -1.3936   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -0.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.4316    0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.5776    1.7856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4906   -0.0515    3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -1.0089    3.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -2.3088    4.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0341   -3.2701    4.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -2.8963    2.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -1.8351    1.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9074   -1.5186    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.3669    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    4.0081   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.0759   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -1.3447   -3.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -2.9375   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4032    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.8155    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.5546    4.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.2118    3.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.1078    4.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -2.9847    5.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7562    2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -3.3017    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -0.5822    2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  9  4  2  0
  9  8  1  0
  5  6  2  0
  5  4  1  0
 11 12  1  0
 17 16  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
  6  7  1  0
 11 25  1  6
  9 10  1  0
 14 15  1  0
  8 19  1  0
 17 18  1  1
 19 17  1  0
  4  2  1  0
 11 10  1  0
  2  1  2  0
 11 17  1  0
  2  3  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 16 30  1  0
 16 31  1  0
 14 28  1  1
 13 26  1  0
 13 27  1  0
 15 29  1  0
 18 32  1  0
  3 20  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃NO₆

Average Mass

267.2370 Da

Monoisotopic Mass

267.07429 Da

IUPAC Name

(3R,6S,8R)-6,8-dihydroxy-4,9-dioxa-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),10,12-triene-14-carboxylic acid

Traditional Name

(3R,6S,8R)-6,8-dihydroxy-4,9-dioxa-2-azatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),10,12-triene-14-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C2N([H])[C@]3([H])OC([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(O[H])OC2=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C12H13NO6/c14-6-4-12(17)11(18-5-6)13-9-7(10(15)16)2-1-3-8(9)19-12/h1-3,6,11,13-14,17H,4-5H2,(H,15,16)/t6-,11+,12+/m0/s1

InChI Key

SKFNUBZVZUFBSE-ZYDDLXRUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cunninghamella sp. F-1490	JEOL database	Someno, T., et al, J. Antibiotics 56, 214 (2003)

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	-0.35	ALOGPS
logP	1.04	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.25 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.37 m³·mol⁻¹	ChemAxon
Polarizability	25.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Someno, T., et al. (2003). Someno, T., et al, J. Antibiotics 56, 214 (2003). J. Antibiotics.

Showing NP-Card for ICM 0201 (NP0026299)

MOL for NP0026299 (ICM 0201)

3D MOL for NP0026299 (ICM 0201)

3D SDF for NP0026299 (ICM 0201)

3D-SDF for NP0026299 (ICM 0201)

PDB for NP0026299 (ICM 0201)

3D PDB for NP0026299 (ICM 0201)

SMILES for NP0026299 (ICM 0201)

INCHI for NP0026299 (ICM 0201)

Structure for NP0026299 (ICM 0201)

3D Structure for NP0026299 (ICM 0201)