NP-MRD: Showing NP-Card for Fusarithioamide B (NP0017460)

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Record Information

Version

2.0

Created at

2021-01-06 02:10:13 UTC

Updated at

2021-07-15 17:25:33 UTC

NP-MRD ID

NP0017460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fusarithioamide B

Provided By

NPAtlas

Description

Fusarithioamide B is found in Fusarium and Fusarium chlamydosporum. Fusarithioamide B was first documented in 2018 (PMID: 29317147). Based on a literature review very few articles have been published on 2-[8-(aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulfanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104243D          

 61 62  0  0  0  0            999 V2000
    1.4745    3.1057    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.9332    1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104243D          

 61 62  0  0  0  0            999 V2000
    1.4745    3.1057    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1700    2.0819   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7399    3.5368   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.5787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7717    2.3519    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.0821    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    4.0338    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.1356   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    3.1131    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.6121    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.5945    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.6162    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.3490   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.2735    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.3747    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.5528   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    1.6010   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.4640   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -0.5644   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -3.2503   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.8240   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.3653   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -3.0101   -3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7828    1.8911   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    4.0295   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    4.5169   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.0077    1.3852 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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31  2  1  0  0  0  0
 29 24  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  6  0  0  0
  3 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
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 15 48  1  0  0  0  0
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 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1(N([H])[C@]([H])(O[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])C([H])=C2N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])([H])S[H])C([H])([H])N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O6S/c1-11-17(28)23-13-6-4-3-5-12(13)18(29)24-14(7-8-32)31-15(10-21)25-20(2,9-16(26)27)19(30)22-11/h3-6,11,14-15,25,32H,7-10,21H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)/t11-,14+,15-,20+/m1/s1

> <INCHI_KEY>
CPHWRZKPEJAGRH-UHFFFAOYSA-N

> <FORMULA>
C20H29N5O6S

> <MOLECULAR_WEIGHT>
467.54

> <EXACT_MASS>
467.183854848

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94467291862806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-2,3,4,5,6,7,8,10,11,12-decahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.5296078497726038

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.110735295202106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.736620115873802

> <JCHEM_PKA_STRONGEST_BASIC>
8.030223766663083

> <JCHEM_POLAR_SURFACE_AREA>
171.88

> <JCHEM_REFRACTIVITY>
118.84259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-3,4,7,8,10,11-hexahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    1.4745    3.1057    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.9332    1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1232    0.8825    1.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.1953    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.0283    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.3873    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3160   -1.7636    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.4632   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    0.0388   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.9249   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.7101   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3836   -0.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.1389   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7551   -2.4867   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.2860   -2.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.1882    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -1.4251    0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4796   -2.8290    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -3.2894    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -4.9566    1.6958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4979    1.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.2569    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -0.0855    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    1.3585   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.1423   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.0819   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    3.2823   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    3.5368   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.5787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    3.0161    0.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    2.3519    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.0821    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    4.0338    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.1356   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    3.1131    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.6121    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.5945    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.6162    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.3490   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.2735    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.3747    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.5528   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    1.6010   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.4640   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -0.5644   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -3.2503   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.8240   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.3653   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -3.0101   -3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.4561   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -3.5740    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -2.7789    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.2676   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -2.6155    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -5.2061    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.3890    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.2113   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828    1.8911   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    4.0295   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    4.5169   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.0077    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 29 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  6
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  6
 18 51  1  0
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 19 53  1  0
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 20 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.474   3.106   0.867  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.532   1.933   1.035  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.123   0.883   1.843  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.306   0.195   1.589  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.116   0.028   2.570  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.779  -0.387   0.314  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.316  -1.764   0.647  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.990   0.463  -0.073  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.615   0.039  -1.332  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.154  -0.925  -1.970  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.716   0.710  -1.810  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.879  -0.384  -0.757  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.693  -1.139  -0.698  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.755  -2.487  -1.353  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.410  -2.286  -2.652  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.080  -1.188   0.573  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.291  -1.425   0.441  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.480  -2.829   1.036  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.900  -3.289   0.994  0.00  0.00           C+0
HETATM   20  S   UNK     0      -3.086  -4.957   1.696  0.00  0.00           S+0
HETATM   21  N   UNK     0      -2.121  -0.498   1.180  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.216   0.257   0.676  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.399  -0.086   1.110  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.242   1.359  -0.251  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.030   1.142  -1.405  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.170   2.082  -2.395  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.517   3.282  -2.253  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.740   3.537  -1.143  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.592   2.579  -0.125  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.815   3.016   0.972  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.772   2.352   1.658  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.935   2.082   2.903  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.844   4.034   0.948  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.919   3.136  -0.147  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.290   3.113   1.598  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.262   1.612   0.010  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.606   0.595   2.733  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.313  -1.616   1.112  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.453  -2.349  -0.264  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.698  -2.273   1.415  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.778   0.375   0.728  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.731   1.553  -0.078  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.024   1.601  -1.478  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.896   0.464  -1.318  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.073  -0.564  -1.310  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.299  -3.250  -0.808  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.271  -2.824  -1.609  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.120  -1.365  -2.994  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.051  -3.010  -3.340  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.529  -1.456  -0.648  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.824  -3.574   0.590  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.179  -2.779   2.125  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.259  -3.268  -0.043  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.528  -2.615   1.610  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.080  -5.206   2.663  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.890  -0.389   2.207  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.590   0.211  -1.552  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.783   1.891  -3.277  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.624   4.029  -3.034  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.269   4.517  -1.111  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.022   4.008   1.385  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   31   36                                             
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   12                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41   42                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   43                                                       
CONECT   12    6   13   44                                                  
CONECT   13   12   14   16   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   48   49                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   21   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   18   20   53   54                                             
CONECT   20   19   55                                                       
CONECT   21   17   22   56                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32    2                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

RDKit          3D

61 62  0  0  0  0  0  0  0  0999 V2000
    1.4745    3.1057    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    1.9332    1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1232    0.8825    1.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.1953    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    0.0283    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -0.3873    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3160   -1.7636    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.4632   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    0.0388   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.9249   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.7101   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3836   -0.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -1.1389   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7551   -2.4867   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.2860   -2.6519 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.1882    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -1.4251    0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4796   -2.8290    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -3.2894    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -4.9566    1.6958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206   -0.4979    1.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.2569    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -0.0855    1.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    1.3585   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    1.1423   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    2.0819   -2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    3.2823   -2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    3.5368   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    2.5787   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    3.0161    0.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    2.3519    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    2.0821    2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    4.0338    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    3.1356   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    3.1131    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.6121    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.5945    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -1.6162    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.3490   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.2735    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.3747    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.5528   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    1.6010   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.4640   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -0.5644   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -3.2503   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.8240   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.3653   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -3.0101   -3.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.4561   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -3.5740    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -2.7789    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -3.2676   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -2.6155    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -5.2061    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.3890    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899    0.2113   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828    1.8911   -3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    4.0295   -3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    4.5169   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.0077    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31  2  1  0
 29 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  6
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  6
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulfanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetate	Generator
2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulphanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetate	Generator
2-[8-(Aminomethyl)-2,5,12-trihydroxy-3,6-dimethyl-10-(2-sulphanylethyl)-6,7,8,10-tetrahydro-3H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid	Generator

Chemical Formula

C₂₀H₂₉N₅O₆S

Average Mass

467.5400 Da

Monoisotopic Mass

467.18385 Da

IUPAC Name

2-[(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-2,3,4,5,6,7,8,10,11,12-decahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid

Traditional Name

[(3R,6S,8R,10S)-8-(aminomethyl)-3,6-dimethyl-2,5,12-trioxo-10-(2-sulfanylethyl)-3,4,7,8,10,11-hexahydro-1H-9,1,4,7,11-benzoxatetrazacyclotetradecin-6-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC1NC(=O)C(C)(CC(O)=O)NC(CN)OC(CCS)NC(=O)C2=CC=CC=C2NC1=O

InChI Identifier

InChI=1S/C20H29N5O6S/c1-11-17(28)23-13-6-4-3-5-12(13)18(29)24-14(7-8-32)31-15(10-21)25-20(2,9-16(26)27)19(30)22-11/h3-6,11,14-15,25,32H,7-10,21H2,1-2H3,(H,22,30)(H,23,28)(H,24,29)(H,26,27)

InChI Key

CPHWRZKPEJAGRH-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, 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
Fusarium	NPAtlas	29317147
Fusarium chlamydosporum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-1.5	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	171.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.84 m³·mol⁻¹	ChemAxon
Polarizability	46.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027761

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

145974958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ibrahim SRM, Mohamed GA, Al Haidari RA, Zayed MF, El-Kholy AA, Elkhayat ES, Ross SA: Fusarithioamide B, a new benzamide derivative from the endophytic fungus Fusarium chlamydosporium with potent cytotoxic and antimicrobial activities. Bioorg Med Chem. 2018 Feb 1;26(3):786-790. doi: 10.1016/j.bmc.2017.12.049. Epub 2017 Dec 30. [PubMed:29317147 ]

Showing NP-Card for Fusarithioamide B (NP0017460)

MOL for NP0017460 (Fusarithioamide B)

3D MOL for NP0017460 (Fusarithioamide B)

3D SDF for NP0017460 (Fusarithioamide B)

3D-SDF for NP0017460 (Fusarithioamide B)

PDB for NP0017460 (Fusarithioamide B)

3D PDB for NP0017460 (Fusarithioamide B)

SMILES for NP0017460 (Fusarithioamide B)

INCHI for NP0017460 (Fusarithioamide B)

Structure for NP0017460 (Fusarithioamide B)

3D Structure for NP0017460 (Fusarithioamide B)