NP-MRD: Showing NP-Card for 3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0181211)

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Record Information

Version

2.0

Created at

2022-09-03 19:41:15 UTC

Updated at

2022-09-03 19:41:15 UTC

NP-MRD ID

NP0181211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Description

118625-40-4 Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid is found in Streptomyces paulus. Based on a literature review very few articles have been published on 118625-40-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221412D          

 54 57  0  0  0  0            999 V2000
    1.0862   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -3.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6414    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2006   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7717   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4445   -4.4059    0.0000 O   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
  3  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

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 30 29  1  0
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 48 49  1  0
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  7  6  1  0
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  2  1  1  0
 55100  1  0
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 46 96  1  0
 36 81  1  0
 37 82  1  6
 38 83  1  0
 38 84  1  0
 38 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
M  END


  Mrv1652309032221412D          

 54 57  0  0  0  0            999 V2000
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    0.3718   -3.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4861    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    3.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    3.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    4.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -2.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -2.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -5.2020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -4.5345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527   -3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -4.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -4.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -5.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -4.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -5.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -5.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(O)C(OC(COC(C)=O)C2OC(=O)C2N=C(S)SC2C)C2(O)CC(=O)C(=N)C(C(O)=O)=C2O)OC(C)C1(O)C(C)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41)

> <INCHI_KEY>
BCZLWJHLCJBVMM-UHFFFAOYSA-N

> <FORMULA>
C33H46N2O17S2

> <MOLECULAR_WEIGHT>
806.85

> <EXACT_MASS>
806.223790377

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.98346467162855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
0.45837251517241523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.127112877765372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5954608994395048

> <JCHEM_PKA_STRONGEST_BASIC>
2.4910967222147358

> <JCHEM_POLAR_SURFACE_AREA>
287.31999999999994

> <JCHEM_REFRACTIVITY>
195.47880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.028  -6.095   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.694  -6.865   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.640  -6.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.640  -4.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.973  -3.785   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.973  -2.245   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.307  -1.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.307   0.065   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.973   0.835   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.641   0.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.641   2.375   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.124   2.108   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.157   2.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.147   3.288   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.664   3.020   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.621   4.735   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -7.610   5.914   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.104   5.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.577   6.449   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.061   6.717   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.567   7.629   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.114   3.822   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.597   4.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.974   0.065   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.974  -1.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.308  -2.245   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.642  -1.475   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.975  -2.245   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.975  -3.785   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.309  -1.475   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.641  -2.245   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.641  -3.785   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.974  -4.555   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.308  -3.785   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.974  -6.095   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.729  -7.000   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.204  -8.464   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0      -4.299  -9.710   0.000  0.00  0.00           S+0
HETATM   39  S   UNK     0      -6.744  -8.464   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      -7.220  -7.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.685  -6.524   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.307  -4.555   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.307  -6.095   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.933  -7.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.973  -6.865   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.696  -8.224   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.250  -8.224   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.066  -9.530   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.289  -8.278   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.012  -9.638   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.196 -10.944   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.551  -9.692   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.274 -11.051   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.367  -8.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   11   23                                                  
CONECT   23   22                                                            
CONECT   24   10   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25    7   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₂O₁₇S₂

Average Mass

806.8500 Da

Monoisotopic Mass

806.22379 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(O)C(OC(COC(C)=O)C2OC(=O)C2N=C(S)SC2C)C2(O)CC(=O)C(=N)C(C(O)=O)=C2O)OC(C)C1(O)C(C)OC(=O)C(C)C

InChI Identifier

InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,34,38-39,44-45H,8-10H2,1-7H3,(H,35,53)(H,40,41)

InChI Key

BCZLWJHLCJBVMM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces paulus	LOTUS Database	35616633

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
Alpha-amino acid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Alpha-amino acid or derivatives
Cyclohexenone
Thiazolidinethione
Oxane
Cyclic dithiocarbamic acid ester
Dithiocarbamic acid ester
Vinylogous acid
Thiazolidine
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ketimine
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic 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	0.46	ChemAxon
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	287.32 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.48 m³·mol⁻¹	ChemAxon
Polarizability	78.98 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017952

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135783081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0181211)

MOL for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0181211 (3-{6-[(acetyloxy)methyl]-3-hydroxy-4-[(5-hydroxy-4-methoxy-6-methyl-5-{1-[(2-methylpropanoyl)oxy]ethyl}oxan-2-yl)oxy]-5-(5-methyl-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carbonyloxy)oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)