NP-MRD: Showing NP-Card for Saccharothriolide A (NP0014028)

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Record Information

Version

2.0

Created at

2021-01-05 23:17:20 UTC

Updated at

2021-07-15 17:16:10 UTC

NP-MRD ID

NP0014028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saccharothriolide A

Provided By

NPAtlas

Description

2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Saccharothriolide A is found in Saccharothrix. Based on a literature review very few articles have been published on 2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119523D          

 66 68  0  0  0  0            999 V2000
   -0.1637   -3.6719    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.8758   -0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5444   -0.2472   -2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119523D          

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    2.6453   -1.0222    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.6807    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.1537    1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.0081    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.6822    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.8694   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    2.5849   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    2.3104   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.2780    0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3497    0.8895    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    0.8935    0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9602    1.9750   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.7690   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    2.7344   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.4533   -3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    3.9992   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.2586   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4902    3.2622    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.0906    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7955   -0.7286    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.2955    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6423   -2.7883    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.3801   -0.6509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7614   -2.9236   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -3.8724    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4715   -0.2888   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.4751   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.8111   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.8603   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    1.4386   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.8671   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.5170    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.6155    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -1.6805    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    0.3993    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    2.4349   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.7780    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.6047    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.1456    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.5293    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.5016    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.7920   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    2.5851   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.7937   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    6.1965   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5104    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -2.9218    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -2.1037    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -3.8559    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.7730    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2948   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.6120   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34  2  1  0  0  0  0
 14  9  1  0  0  0  0
 28 21  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
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 12 48  1  0  0  0  0
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 17 50  1  0  0  0  0
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 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
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 22 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 32 61  1  6  0  0  0
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 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  6  0  0  0
 35 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])[C@@]1([H])[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)O[C@]([H])(C2=C([H])C(O[H])=C([H])C(O[H])=C2[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO8/c1-12-21(27-20-8-6-5-7-19(20)25(32)33)13(2)24(16-9-17(28)11-18(29)10-16)35-26(34)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,27-29,31H,1-4H3,(H,32,33)/t12-,13-,14-,15-,21+,23-,24+/m1/s1

> <INCHI_KEY>
CWHSFNZCFPVDOB-PHVYJYCRSA-N

> <FORMULA>
C26H31NO8

> <MOLECULAR_WEIGHT>
485.533

> <EXACT_MASS>
485.204966962

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.543006182337734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.372244083666667

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.091268108917545

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8370364785342455

> <JCHEM_PKA_STRONGEST_BASIC>
1.9842963980728578

> <JCHEM_POLAR_SURFACE_AREA>
153.39000000000001

> <JCHEM_REFRACTIVITY>
128.41910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.1637   -3.6719    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.8758   -0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -1.9360   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.5157   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.5355   -1.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5444   -0.2472   -2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    0.5039   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7107    0.8455    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.1650    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.0222    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.6807    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.1537    1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.0081    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.6822    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.8694   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    2.5849   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    2.3104   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.2780    0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3497    0.8895    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    0.8935    0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9602    1.9750   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.7690   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    2.7344   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.4533   -3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    3.9992   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.2586   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    5.5540   -0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    3.2622    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.0906    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.9019    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.7286    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.2955    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6423   -2.7883    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.3801   -0.6509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7614   -2.9236   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -3.8724    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -4.6967    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -3.1008    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.6332   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.2888   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.4751   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.8111   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.8603   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    1.4386   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.8671   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.5170    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.6155    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -1.6805    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    0.3993    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    2.4349   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.7780    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.6047    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.1456    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.5293    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.5016    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3235    2.5851   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.7937   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    6.1965   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5104    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -2.9218    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -2.1037    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -3.8559    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.7730    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2948   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.6120   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 14  9  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  5 40  1  6
  6 41  1  0
  6 42  1  0
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 17 50  1  0
 18 51  1  1
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 20 55  1  1
 22 56  1  0
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 28 60  1  0
 32 61  1  6
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  6
 35 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.164  -3.672   0.491  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.715  -2.876  -0.637  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.376  -1.936  -1.062  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.483  -2.516  -1.157  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.336  -0.536  -1.364  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.544  -0.247  -2.313  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.364   0.504  -0.288  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.711   0.846   0.032  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.780   0.165   0.617  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.645  -1.022   1.313  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.651  -1.681   1.951  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.909  -1.154   1.922  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.115   0.008   1.256  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.087   0.682   0.602  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.472   1.869  -0.092  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.724   2.585  -0.770  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.796   2.310  -0.035  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.434   0.278   0.940  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.350   0.890   2.119  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.812   0.894   0.933  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.960   1.975  -0.093  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.564   1.769  -1.309  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.712   2.734  -2.271  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.340   2.453  -3.490  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.235   3.999  -2.032  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.620   4.259  -0.826  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.150   5.554  -0.622  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.490   3.262   0.116  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.890   0.091   1.119  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.594  -0.902   0.618  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.795  -0.729   0.255  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.006  -2.296   0.451  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.642  -2.788   1.821  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.062  -2.380  -0.651  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.761  -2.924  -1.777  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.946  -3.872   0.316  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.567  -4.697   0.570  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.134  -3.101   1.435  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.645  -3.633  -1.507  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.472  -0.289  -2.135  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.482  -0.475  -1.786  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.444   0.811  -2.603  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.444  -0.860  -3.221  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.110   1.439  -0.824  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.924   1.867  -0.213  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.666  -1.517   1.391  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.492  -2.615   2.487  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.714  -1.681   2.433  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.144   0.399   1.256  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.296   2.435  -0.916  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.517  -0.778   1.145  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.355   1.605   2.649  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.570   0.146   2.900  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.168   1.529   1.799  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.847   1.502   1.906  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.957   0.792  -1.540  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.324   2.585  -3.554  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.341   4.794  -2.789  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.817   6.197  -0.194  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.002   3.510   1.044  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.903  -2.922   0.225  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.027  -2.104   2.426  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.364  -3.856   1.873  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.628  -2.773   2.397  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.956  -1.295  -1.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.718  -2.612  -1.709  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   34   39                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   40                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   18   44                                             
CONECT    8    7    9   45                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   50                                                       
CONECT   18    7   19   20   51                                             
CONECT   19   18   52   53   54                                             
CONECT   20   18   21   29   55                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23   56                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   57                                                       
CONECT   25   23   26   58                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   59                                                       
CONECT   28   26   21   60                                                  
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   61                                             
CONECT   33   32   62   63   64                                             
CONECT   34   32   35    2   65                                             
CONECT   35   34   66                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -0.1637   -3.6719    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -2.8758   -0.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -1.9360   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.5157   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.5355   -1.3644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5444   -0.2472   -2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    0.5039   -0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7107    0.8455    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.1650    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.0222    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -1.6807    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -1.1537    1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.0081    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866    0.6822    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.8694   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    2.5849   -0.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    2.3104   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    0.2780    0.9400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3497    0.8895    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    0.8935    0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9602    1.9750   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.7690   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123    2.7344   -2.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.4533   -3.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    3.9992   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.2586   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    5.5540   -0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    3.2622    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    0.0906    1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.9019    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.7286    0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.2955    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6423   -2.7883    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -2.3801   -0.6509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7614   -2.9236   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -3.8724    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -4.6967    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341   -3.1008    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.6332   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -0.2888   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -0.4751   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.8111   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442   -0.8603   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    1.4386   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.8671   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -1.5170    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.6155    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144   -1.6805    2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    0.3993    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    2.4349   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.7780    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    1.6047    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.1456    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    1.5293    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.5016    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571    0.7920   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    2.5851   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    4.7937   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167    6.1965   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    3.5104    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -2.9218    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -2.1037    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -3.8559    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -2.7730    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2948   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -2.6120   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  2  1  0
 14  9  1  0
 28 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  5 40  1  6
  6 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  1
 22 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 32 61  1  6
 33 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  6
 35 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoate	Generator

Chemical Formula

C₂₆H₃₁NO₈

Average Mass

485.5330 Da

Monoisotopic Mass

485.20497 Da

IUPAC Name

2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

Traditional Name

2-{[(2S,3R,4R,5R,7S,8R,9R)-2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7,9-tetramethyl-6,10-dioxooxecan-4-yl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](NC2=CC=CC=C2C(O)=O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@@H]1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C26H31NO8/c1-12-21(27-20-8-6-5-7-19(20)25(32)33)13(2)24(16-9-17(28)11-18(29)10-16)35-26(34)15(4)23(31)14(3)22(12)30/h5-15,21,23-24,27-29,31H,1-4H3,(H,32,33)/t12-,13-,14-,15-,21+,23-,24+/m1/s1

InChI Key

CWHSFNZCFPVDOB-PHVYJYCRSA-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
Saccharothrix	NPAtlas	25869768

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Phenylalkylamine
Aniline or substituted anilines
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Phenol
Dicarboxylic acid or derivatives
Vinylogous amide
Amino acid
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.54	ALOGPS
logP	4.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.42 m³·mol⁻¹	ChemAxon
Polarizability	49.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009897

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saccharothriolide A (NP0014028)

MOL for NP0014028 (Saccharothriolide A)

3D MOL for NP0014028 (Saccharothriolide A)

3D SDF for NP0014028 (Saccharothriolide A)

3D-SDF for NP0014028 (Saccharothriolide A)

PDB for NP0014028 (Saccharothriolide A)

3D PDB for NP0014028 (Saccharothriolide A)

SMILES for NP0014028 (Saccharothriolide A)

INCHI for NP0014028 (Saccharothriolide A)

Structure for NP0014028 (Saccharothriolide A)

3D Structure for NP0014028 (Saccharothriolide A)