NP-MRD: Showing NP-Card for Paulomycin A2 (NP0021103)

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Record Information

Version

2.0

Created at

2021-01-06 06:23:42 UTC

Updated at

2021-07-15 17:35:27 UTC

NP-MRD ID

NP0021103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paulomycin A2

Provided By

NPAtlas

Description

Paulomycin A2 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Paulomycin A2 is found in Streptomyces and Streptomyces paulus. Paulomycin A2 was first documented in 1988 (PMID: 3356604). Based on a literature review very few articles have been published on Paulomycin A2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

100102  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107573D          

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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 34 10  1  0  0  0  0
 54 36  1  0  0  0  0
 30 19  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  2 58  1  0  0  0  0
 10 59  1  6  0  0  0
 11 60  1  1  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 18 66  1  1  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 25 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  6  0  0  0
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 34 75  1  1  0  0  0
 36 76  1  1  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  6  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
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 48 88  1  0  0  0  0
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 50 92  1  0  0  0  0
 50 93  1  0  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 51 96  1  0  0  0  0
 52 97  1  6  0  0  0
 53 98  1  0  0  0  0
 53 99  1  0  0  0  0
 53100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])[C@](O[H])(C([H])([H])C(=O)C1=N[H])[C@@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(\N=C=S)=C(/[H])C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])([C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O17S/c1-8-18(36-13-54)32(44)53-27-20(12-48-17(6)37)51-30(33(45)11-19(38)25(35)24(29(33)41)31(42)43)26(40)28(27)52-23-10-21(47-7)34(46,16(5)50-23)15(4)49-22(39)9-14(2)3/h8,14-16,20-21,23,26-28,30,35,40-41,45-46H,9-12H2,1-7H3,(H,42,43)/b18-8-,35-25+/t15-,16+,20-,21+,23+,26+,27-,28-,30-,33+,34-/m0/s1

> <INCHI_KEY>
HNDRMNSKDIUAHQ-OTPWKGHRSA-N

> <FORMULA>
C34H46N2O17S

> <MOLECULAR_WEIGHT>
786.8

> <EXACT_MASS>
786.251719203

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.51329879448488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(3-methylbutanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.7922009922152582

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.197999230401242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5964815077215495

> <JCHEM_PKA_STRONGEST_BASIC>
2.4947860227806937

> <JCHEM_POLAR_SURFACE_AREA>
287.32

> <JCHEM_REFRACTIVITY>
195.66830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(3-methylbutanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -2.2217   -6.5472    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -5.3022    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -4.0881    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -3.8922    2.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -4.6331    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -5.3875    3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -2.9171    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -3.0067   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.6584    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.4626   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6421    0.3274    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8562   -0.5641    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0635    0.1013    0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.6626    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700    1.3618    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    0.6043    2.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7440    2.2283   -0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0694    3.5977   -0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9366    4.3942   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    3.5120   -2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    4.6171   -2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    5.0739   -3.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069    5.1689   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    5.8651   -2.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    4.8983   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    5.4410    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    5.2358    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    6.1821   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    4.1873   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.9649    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.6584   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7269    1.4032   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.3269   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3227   -0.4381   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.7012   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0549   -0.1001   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.1093   -1.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2948   -0.5073   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -1.1763   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.5612    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436   -0.4255    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.1604    0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7511   -2.3826    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.2443    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064   -1.5890   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -2.7850   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -0.6689   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.6995   -0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6519    0.6920    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    1.5123   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -2.5040    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8415   -2.8707    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -2.0394   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5779   -6.5119    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4154    2.3959    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7649    0.1071   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.9609   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2911   -3.3161    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513   -2.5138    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.4778    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -1.1034   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441   -0.6435   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    1.2492   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    1.7722    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.3386    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237    0.2020    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    1.2935   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    1.3973   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2134   -2.2110    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.9500    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
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 27 29  1  0
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 32 33  1  0
 32 34  1  0
 34 35  1  0
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 37 38  1  0
 38 39  1  0
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 41 42  1  1
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 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 41 52  1  0
 52 53  1  0
 52 54  1  0
 34 10  1  0
 54 36  1  0
 30 19  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
 10 59  1  6
 11 60  1  1
 12 61  1  0
 12 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  1
 20 67  1  0
 21 68  1  0
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 25 70  1  0
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 31 72  1  0
 32 73  1  6
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 34 75  1  1
 36 76  1  1
 37 77  1  0
 37 78  1  0
 38 79  1  6
 40 80  1  0
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 40 82  1  0
 42 83  1  0
 43 84  1  6
 44 85  1  0
 44 86  1  0
 44 87  1  0
 48 88  1  0
 48 89  1  0
 49 90  1  1
 50 91  1  0
 50 92  1  0
 50 93  1  0
 51 94  1  0
 51 95  1  0
 51 96  1  0
 52 97  1  6
 53 98  1  0
 53 99  1  0
 53100  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.222  -6.547   1.326  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.387  -5.302   0.553  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.247  -4.088   1.041  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.913  -3.892   2.402  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.208  -4.633   3.115  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.047  -5.388   3.934  0.00  0.00           S+0
HETATM    7  C   UNK     0      -2.437  -2.917   0.199  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.745  -3.007  -1.022  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.287  -1.658   0.709  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.456  -0.463  -0.033  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.642   0.327   0.442  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.856  -0.564   0.326  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.064   0.101   0.617  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.268   0.663   1.862  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.570   1.362   2.124  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.414   0.604   2.758  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.843   1.373  -0.488  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.744   2.228  -0.233  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.069   3.598  -0.743  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.937   4.394  -0.446  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.271   3.512  -2.239  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.134   4.617  -2.732  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.916   5.074  -3.872  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.207   5.169  -1.931  0.00  0.00           C+0
HETATM   25  N   UNK     0      -6.153   5.865  -2.451  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.169   4.898  -0.488  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.240   5.441   0.350  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.245   5.236   1.576  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.238   6.182  -0.252  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.188   4.187  -0.007  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.214   3.965   1.383  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.490   1.658  -0.854  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.727   1.403  -2.183  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.190   0.327  -0.186  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.323  -0.438  -0.984  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.895  -0.701  -0.369  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.055  -0.100  -1.132  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.204  -1.109  -1.183  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.295  -0.507  -1.709  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.598  -1.176  -2.923  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.322  -1.561   0.271  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.144  -0.426   1.032  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.652  -2.160   0.567  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.751  -2.383   2.086  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.694  -1.244   0.288  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.806  -1.589  -0.462  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.832  -2.785  -0.889  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.926  -0.669  -0.778  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.756   0.700  -0.202  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.652   0.692   1.303  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.659   1.512  -0.802  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.170  -2.504   0.463  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.841  -2.871   1.869  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.053  -2.039  -0.145  0.00  0.00           O+0
HETATM   55  H   UNK     0      -2.843  -7.329   0.795  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.578  -6.512   2.358  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.190  -6.959   1.294  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.648  -5.345  -0.516  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.726  -0.810  -1.076  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.530   0.797   1.419  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.955  -0.975  -0.688  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.708  -1.431   1.019  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.415   2.396   2.445  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.060   0.827   2.963  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.242   1.278   1.244  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.639   2.289   0.886  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.777   4.214   0.534  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.279   3.606  -2.716  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.720   2.569  -2.563  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.139   6.032  -3.479  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.537   7.095   0.070  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.332   4.069   1.863  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.683   2.396  -0.678  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.144   0.662  -2.489  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.678   0.492   0.764  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.872  -0.199   0.613  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.453   0.815  -0.679  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.765   0.107  -2.171  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.852  -1.961  -1.778  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.752  -1.110  -3.633  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.740  -2.275  -2.730  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.498  -0.770  -3.384  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.842  -0.526   1.932  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.836  -3.149   0.076  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.291  -3.316   2.413  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.851  -2.514   2.355  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.464  -1.478   2.649  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.838  -1.103  -0.296  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.144  -0.644  -1.859  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.715   1.249  -0.428  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.722   1.772   1.624  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.692   0.339   1.684  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.524   0.202   1.776  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.601   1.294  -1.901  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.690   1.397  -0.302  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.939   2.588  -0.740  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.534  -3.477  -0.015  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.708  -2.806   1.975  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.213  -2.211   2.655  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.036  -3.950   2.083  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   34   59                                             
CONECT   11   10   12   17   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   63   64   65                                             
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   32   66                                             
CONECT   19   18   20   21   30                                             
CONECT   20   19   67                                                       
CONECT   21   19   22   68   69                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   70                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   71                                                       
CONECT   30   26   31   19                                                  
CONECT   31   30   72                                                       
CONECT   32   18   33   34   73                                             
CONECT   33   32   74                                                       
CONECT   34   32   35   10   75                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   54   76                                             
CONECT   37   36   38   77   78                                             
CONECT   38   37   39   41   79                                             
CONECT   39   38   40                                                       
CONECT   40   39   80   81   82                                             
CONECT   41   38   42   43   52                                             
CONECT   42   41   83                                                       
CONECT   43   41   44   45   84                                             
CONECT   44   43   85   86   87                                             
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   88   89                                             
CONECT   49   48   50   51   90                                             
CONECT   50   49   91   92   93                                             
CONECT   51   49   94   95   96                                             
CONECT   52   41   53   54   97                                             
CONECT   53   52   98   99  100                                             
CONECT   54   52   36                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   25                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   48                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
CONECT   97   52                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -2.2217   -6.5472    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -5.3022    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -4.0881    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128   -3.8922    2.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -4.6331    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -5.3875    3.9344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -2.9171    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -3.0067   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.6584    0.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.4626   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6421    0.3274    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8562   -0.5641    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0635    0.1013    0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.6626    1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700    1.3618    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    0.6043    2.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    1.3734   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    2.2283   -0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0694    3.5977   -0.7430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9366    4.3942   -0.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709    3.5120   -2.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1338    4.6171   -2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158    5.0739   -3.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069    5.1689   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    5.8651   -2.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    4.8983   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    5.4410    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448    5.2358    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379    6.1821   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    4.1873   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139    3.9649    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    1.6584   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7269    1.4032   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.3269   -0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3227   -0.4381   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -0.7012   -0.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0549   -0.1001   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.1093   -1.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2948   -0.5073   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -1.1763   -2.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225   -1.5612    0.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436   -0.4255    1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -2.1604    0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7511   -2.3826    2.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -1.2443    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064   -1.5890   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -2.7850   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258   -0.6689   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.6995   -0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6519    0.6920    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    1.5123   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703   -2.5040    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8415   -2.8707    1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -2.0394   -0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -7.3288    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -6.5119    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -6.9594    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -5.3454   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.8099   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.7971    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -0.9750   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076   -1.4312    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4154    2.3959    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0596    0.8272    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2416    1.2777    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    2.2885    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    4.2136    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    3.6063   -2.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    2.5690   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    6.0320   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5375    7.0946    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    4.0694    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    2.3955   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.6622   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    0.4919    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723   -0.1991    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.8153   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.1071   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.9609   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.1102   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -2.2753   -2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -0.7700   -3.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.5263    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -3.1489    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -3.3161    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8513   -2.5138    2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.4778    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -1.1034   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441   -0.6435   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    1.2492   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    1.7722    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.3386    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237    0.2020    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    1.2935   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    1.3973   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394    2.5883   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -3.4774   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -2.8063    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -2.2110    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.9500    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  2  0
  3  7  1  0
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 53100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₁₇S

Average Mass

786.8000 Da

Monoisotopic Mass

786.25172 Da

IUPAC Name

(3S)-3-[(2S,3R,4S,5S,6S)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(3-methylbutanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](COC(C)=O)[C@@H]2OC(=O)C(=C\C)\N=C=S)[C@@]2(O)CC(=O)C(=N)C(C(O)=O)=C2O)O[C@H](C)[C@@]1(O)[C@H](C)OC(=O)CC(C)C

InChI Identifier

InChI=1S/C34H46N2O17S/c1-8-18(36-13-54)32(44)53-27-20(12-48-17(6)37)51-30(33(45)11-19(38)25(35)24(29(33)41)31(42)43)26(40)28(27)52-23-10-21(47-7)34(46,16(5)50-23)15(4)49-22(39)9-14(2)3/h8,14-16,20-21,23,26-28,30,35,40-41,45-46H,9-12H2,1-7H3,(H,42,43)/b18-8-,35-25?/t15-,16+,20-,21+,23+,26+,27-,28-,30-,33+,34-/m0/s1

InChI Key

HNDRMNSKDIUAHQ-OTPWKGHRSA-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
Streptomyces	NPAtlas	3356604
Streptomyces paulus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces paulus strain No.273	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Alpha-amino acid or derivatives
Cyclohexenone
Fatty acid ester
Fatty acyl
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ketimine
Isothiocyanate
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Enol
Dialkyl ether
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.77	ALOGPS
logP	0.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	287.32 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	195.67 m³·mol⁻¹	ChemAxon
Polarizability	77.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020805

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017884

Chemspider ID

78442989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Haak WJ, Knoll WM, Mizsak SA, Shilliday FB: New paulomycins produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Feb;41(2):157-69. doi: 10.7164/antibiotics.41.157. [PubMed:3356604 ]

Showing NP-Card for Paulomycin A2 (NP0021103)

MOL for NP0021103 (Paulomycin A2)

3D MOL for NP0021103 (Paulomycin A2)

3D SDF for NP0021103 (Paulomycin A2)

3D-SDF for NP0021103 (Paulomycin A2)

PDB for NP0021103 (Paulomycin A2)

3D PDB for NP0021103 (Paulomycin A2)

SMILES for NP0021103 (Paulomycin A2)

INCHI for NP0021103 (Paulomycin A2)

Structure for NP0021103 (Paulomycin A2)

3D Structure for NP0021103 (Paulomycin A2)