NP-MRD: Showing NP-Card for ST 906 (NP0039133)

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Record Information

Version

2.0

Created at

2021-06-20 21:38:55 UTC

Updated at

2021-06-30 00:12:18 UTC

NP-MRD ID

NP0039133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ST 906

Provided By

JEOL Database JEOL Logo

Description

ST 906 is found in Streptomyces bingchenggensis. ST 906 was first documented in 2018 (PMID: 30111626). Based on a literature review a small amount of articles have been published on ST906 (PMID: 32767214) (PMID: 32519939) (PMID: 30685459).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123383D          

 81 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.0658    0.9825    4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.3488    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -0.2018    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -0.8320    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.4596    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.3828    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -4.9411   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.2952   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -5.8837    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.9033   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  4  3  1  0
 34 36  1  0
 36 38  1  0
  3  8  1  0
 36 37  2  0
  8  7  1  0
 13 14  1  0
 12 11  1  0
 14 15  1  0
 11 38  1  0
 15 16  2  0
 11 10  1  0
 16 18  1  0
  5  6  1  0
 16 17  1  0
 18 19  1  0
  5 39  1  1
 19 20  1  0
 35 34  2  0
 19 21  1  0
 28 29  2  0
 21 23  1  0
 29 31  1  0
 23 24  2  0
 24 25  1  0
 31 33  2  0
 31 32  1  0
 33 34  1  0
  3  2  1  0
 28 35  1  0
 29 30  1  0
  5 10  1  0
 21 22  1  0
 39 13  1  0
 13 59  1  6
 13 12  1  0
  8  9  1  0
  6  7  1  0
  3 45  1  1
  5  4  1  0
  2  1  1  0
 12 57  1  0
 12 58  1  0
 11 56  1  6
 10 54  1  0
 10 55  1  0
  6 46  1  0
  6 47  1  0
  8 50  1  6
  7 48  1  0
  7 49  1  0
 33 81  1  0
 26 76  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 18 66  1  0
 18 67  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 19 68  1  1
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  1
 23 74  1  0
 24 75  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  2 43  1  0
  2 44  1  0
 30 77  1  0
 22 73  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202123383D          

 81 85  0  0  0  0            999 V2000
   -4.0541    4.3936   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    4.0995   -3.2233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5264    3.5564   -3.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3262    2.3624   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.7741   -2.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    1.4063   -4.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0152    2.6061   -5.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3843    3.2460   -5.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5560    4.4789   -5.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    0.4926   -2.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0833    0.8237   -0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0782    1.8864   -0.2300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0563    3.0763   -1.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1867    3.9492   -0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1885    4.7443    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    4.4585    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.5153    2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    3.1538    1.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2482    2.4894    3.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7552    2.3341    3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    1.1405    3.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3333    1.2434    2.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -0.0889    2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -1.0299    3.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -2.3014    3.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -3.3540    4.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -4.4570    3.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -4.1249    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539   -5.0090    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816   -6.2904    2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -4.5629    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -5.4738   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -3.2572    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -2.3805    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.8046    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.0866    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.8212   -0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.3716    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    2.6508   -2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423    4.8148   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    3.4854   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    5.1172   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    5.0226   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853    3.3665   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    4.3038   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.6191   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.0231   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.3415   -5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    2.2838   -6.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.5095   -5.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    4.2341   -7.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    4.8653   -5.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    5.2808   -5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.1869   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.0464   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.2250   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.4479   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    2.2180    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    3.6830   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    4.6675   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.3405   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    5.7095    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    5.6881    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    5.2201    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    6.4758    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    3.3818    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.4203    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.1709    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    3.2830    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    1.9496    4.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    1.6363    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.9825    4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.3488    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -0.2018    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -0.8320    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.4596    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.3828    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -4.9411   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.2952   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -5.8837    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.9033   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4  3  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  1  0  0  0  0
  3  8  1  0  0  0  0
 36 37  2  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 11 38  1  0  0  0  0
 15 16  2  0  0  0  0
 11 10  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  5 39  1  1  0  0  0
 19 20  1  0  0  0  0
 35 34  2  0  0  0  0
 19 21  1  0  0  0  0
 28 29  2  0  0  0  0
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 29 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 31 33  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
  3  2  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
  5 10  1  0  0  0  0
 21 22  1  0  0  0  0
 39 13  1  0  0  0  0
 13 59  1  6  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3 45  1  1  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 11 56  1  6  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 50  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 33 81  1  0  0  0  0
 26 76  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 19 68  1  1  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  1  0  0  0
 23 74  1  0  0  0  0
 24 75  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
 30 77  1  0  0  0  0
 22 73  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC([H])=C3\C([H])=C([H])\[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@@]([H])(OC(=O)C(C([H])=C1C([H])([H])[H])=C23)C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-6-27-19(3)11-12-32(39-27)16-24-15-23(38-32)9-7-18(2)13-20(4)26(33)10-8-22-17-36-30-28(22)25(31(35)37-24)14-21(5)29(30)34/h7-8,10,14,17,19-20,23-24,26-27,33-34H,6,9,11-13,15-16H2,1-5H3/b10-8+,18-7-/t19-,20+,23+,24-,26+,27+,32+/m0/s1

> <INCHI_KEY>
REHJZZDELNRESL-DYTIWCBPSA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.13990661112348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'S,5S,6R,8'R,10'Z,13'R,14'S,15'E)-6-ethyl-14',21'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-1'(24'),10',15',17',20',22'-hexaen-2'-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
6.7041921193333325

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55906598933634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.168072408666623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.917866023999624

> <JCHEM_POLAR_SURFACE_AREA>
98.36000000000001

> <JCHEM_REFRACTIVITY>
151.25300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'S,5S,6R,8'R,10'Z,13'R,14'S,15'E)-6-ethyl-14',21'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-1'(24'),10',15',17',20',22'-hexaen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.0541    4.3936   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    4.0995   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    3.5564   -3.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3262    2.3624   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.7741   -2.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    1.4063   -4.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    2.6061   -5.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    3.2460   -5.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5560    4.4789   -5.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    0.4926   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    0.8237   -0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0782    1.8864   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    3.0763   -1.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1867    3.9492   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    4.7443    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    4.4585    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    5.5153    2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    3.1538    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.4894    3.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7552    2.3341    3.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    1.1405    3.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8816   -6.2904    2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -4.5629    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -5.4738   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -3.2572    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1422   -1.0866    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.8212   -0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0423    4.8148   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    3.4854   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    5.1172   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    5.0226   -3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853    3.3665   -3.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    4.3038   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    0.6191   -4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.0231   -4.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    3.3415   -5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    2.2838   -6.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.5095   -5.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    4.2341   -7.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    4.8653   -5.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8725    5.2808   -5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.1869   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.0464   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.2250   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.4479   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    2.2180    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    3.6830   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    4.6675   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.3405   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    5.7095    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    5.6881    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    5.2201    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    6.4758    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    3.3818    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.4203    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.1709    3.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    3.2830    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    1.9496    4.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    1.6363    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.9825    4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148    0.3488    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -0.2018    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -0.8320    4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -3.4596    4.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -6.3828    2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -4.9411   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.2952   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -5.8837    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -2.9033   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  4  3  1  0
 34 36  1  0
 36 38  1  0
  3  8  1  0
 36 37  2  0
  8  7  1  0
 13 14  1  0
 12 11  1  0
 14 15  1  0
 11 38  1  0
 15 16  2  0
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 19 21  1  0
 28 29  2  0
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 23 24  2  0
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 31 33  2  0
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 33 34  1  0
  3  2  1  0
 28 35  1  0
 29 30  1  0
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 21 22  1  0
 39 13  1  0
 13 59  1  6
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  3 45  1  1
  5  4  1  0
  2  1  1  0
 12 57  1  0
 12 58  1  0
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 10 54  1  0
 10 55  1  0
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 14 60  1  0
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 24 75  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  2 43  1  0
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 30 77  1  0
 22 73  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.054   4.394  -1.733  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.918   4.099  -3.223  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.526   3.556  -3.587  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.326   2.362  -2.816  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.032   1.774  -2.964  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.802   1.406  -4.438  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.015   2.606  -5.354  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.384   3.246  -5.092  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.556   4.479  -5.979  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.985   0.493  -2.126  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.083   0.824  -0.641  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.078   1.886  -0.230  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.056   3.076  -1.182  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.187   3.949  -0.931  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.188   4.744   0.348  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.821   4.458   1.507  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.903   5.515   2.584  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.552   3.154   1.798  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.248   2.489   3.166  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.755   2.334   3.485  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.990   1.141   3.366  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.333   1.243   2.904  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.365  -0.089   2.738  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.776  -1.030   3.494  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.230  -2.301   3.142  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.379  -3.354   4.028  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.733  -4.457   3.598  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.145  -4.125   2.420  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.654  -5.009   1.685  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.882  -6.290   2.119  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.226  -4.563   0.496  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.081  -5.474  -0.335  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.958  -3.257   0.078  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.144  -2.381   0.840  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.434  -2.805   2.058  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.142  -1.087   0.226  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.223  -0.821  -0.267  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.008  -0.372   0.179  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.017   2.651  -2.551  0.00  0.00           O+0
HETATM   40  H   UNK     0      -5.042   4.815  -1.522  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.943   3.485  -1.133  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.300   5.117  -1.407  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.126   5.023  -3.773  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.685   3.366  -3.499  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.779   4.304  -3.291  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.505   0.619  -4.739  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.215   1.023  -4.587  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.217   3.341  -5.191  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.941   2.284  -6.399  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.150   2.510  -5.371  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.352   4.234  -7.027  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.578   4.865  -5.933  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.873   5.281  -5.681  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.804  -0.187  -2.393  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.052  -0.046  -2.325  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.086   1.225  -0.448  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.920   1.448  -0.207  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.297   2.218   0.788  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.960   3.683  -1.050  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.279   4.668  -1.758  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.096   3.341  -1.016  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.690   5.710   0.256  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.949   5.688   2.860  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.353   5.220   3.481  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.493   6.476   2.253  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.626   3.382   1.752  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.377   2.420   1.009  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.665   3.171   3.923  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.216   3.283   3.431  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.624   1.950   4.503  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.263   1.636   2.804  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.066   0.983   4.450  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.715   0.349   2.909  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.473  -0.202   1.665  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.762  -0.832   4.568  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.884  -3.460   4.979  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.388  -6.383   2.955  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.531  -4.941  -1.179  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.479  -6.295  -0.736  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.899  -5.884   0.267  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.370  -2.903  -0.867  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   43   44                                             
CONECT    3    4    8    2   45                                             
CONECT    4    3    5                                                       
CONECT    5    6   39   10    4                                             
CONECT    6    5    7   46   47                                             
CONECT    7    8    6   48   49                                             
CONECT    8    3    7    9   50                                             
CONECT    9    8   51   52   53                                             
CONECT   10   11    5   54   55                                             
CONECT   11   12   38   10   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   14   39   59   12                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   62                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66   67                                             
CONECT   19   18   20   21   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   23   22   72                                             
CONECT   22   21   73                                                       
CONECT   23   21   24   74                                                  
CONECT   24   23   25   75                                                  
CONECT   25   35   26   24                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   77                                                       
CONECT   31   29   33   32                                                  
CONECT   32   31   78   79   80                                             
CONECT   33   31   34   81                                                  
CONECT   34   36   35   33                                                  
CONECT   35   25   34   28                                                  
CONECT   36   34   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   11                                                       
CONECT   39    5   13                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -4.0541    4.3936   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    4.0995   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    3.5564   -3.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3262    2.3624   -2.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    1.7741   -2.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8016    1.4063   -4.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(2R,4'S,5S,6R,8'R,10'Z,13'R,14'S,15'E)-6-ethyl-14',21'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-1'(24'),10',15',17',20',22'-hexaen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC([H])=C3\C([H])=C([H])\[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@@]([H])(OC(=O)C(C([H])=C1C([H])([H])[H])=C23)C4([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O7/c1-6-27-19(3)11-12-32(39-27)16-24-15-23(38-32)9-7-18(2)13-20(4)26(33)10-8-22-17-36-30-28(22)25(31(35)37-24)14-21(5)29(30)34/h7-8,10,14,17,19-20,23-24,26-27,33-34H,6,9,11-13,15-16H2,1-5H3/b10-8+,18-7-/t19-,20+,23+,24-,26+,27+,32+/m0/s1

InChI Key

REHJZZDELNRESL-DYTIWCBPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces bingchenggensis	JEOL database	Xiang, W.-S. et al, J. Antibiotics 62, 229 (2009)

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	5.15	ALOGPS
logP	6.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	151.25 m³·mol⁻¹	ChemAxon
Polarizability	61.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

102508471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hassen B, Abbassi MS, Benlabidi S, Ruiz-Ripa L, Mama OM, Ibrahim C, Hassen A, Hammami S, Torres C: Genetic characterization of ESBL-producing Escherichia coli and Klebsiella pneumoniae isolated from wastewater and river water in Tunisia: predominance of CTX-M-15 and high genetic diversity. Environ Sci Pollut Res Int. 2020 Dec;27(35):44368-44377. doi: 10.1007/s11356-020-10326-w. Epub 2020 Aug 7. [PubMed:32767214 ]
Wyrsch ER, Chowdhury PR, Wallis L, Cummins ML, Zingali T, Brandis KJ, Djordjevic SP: Whole-genome sequence analysis of environmental Escherichia coli from the faeces of straw-necked ibis (Threskiornis spinicollis) nesting on inland wetlands. Microb Genom. 2020 Jun;6(6). doi: 10.1099/mgen.0.000385. Epub 2020 Jun 10. [PubMed:32519939 ]
Furlan JPR, Stehling EG: Draft genome sequence of a multidrug-resistant tetA/IncF-harbouring Escherichia coli ST906 obtained from a soil cultivated with jaboticaba (Plinia cauliflora). J Glob Antimicrob Resist. 2019 Mar;16:181-182. doi: 10.1016/j.jgar.2019.01.026. Epub 2019 Jan 24. [PubMed:30685459 ]
Yamaji R, Friedman CR, Rubin J, Suh J, Thys E, McDermott P, Hung-Fan M, Riley LW: A Population-Based Surveillance Study of Shared Genotypes of Escherichia coli Isolates from Retail Meat and Suspected Cases of Urinary Tract Infections. mSphere. 2018 Aug 15;3(4). pii: 3/4/e00179-18. doi: 10.1128/mSphere.00179-18. [PubMed:30111626 ]
Xiang, W.-S. et al. (2009). Xiang, W.-S. et al, J. Antibiotics 62, 229 (2009). J. Antibiotics.

Showing NP-Card for ST 906 (NP0039133)

MOL for NP0039133 (ST 906)

3D MOL for NP0039133 (ST 906)

3D SDF for NP0039133 (ST 906)

3D-SDF for NP0039133 (ST 906)

PDB for NP0039133 (ST 906)

3D PDB for NP0039133 (ST 906)

SMILES for NP0039133 (ST 906)

INCHI for NP0039133 (ST 906)

Structure for NP0039133 (ST 906)

3D Structure for NP0039133 (ST 906)