NP-MRD: Showing NP-Card for Antibiotic T 42082 (NP0062062)

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Record Information

Version

2.0

Created at

2022-04-28 06:44:25 UTC

Updated at

2022-04-28 06:44:25 UTC

NP-MRD ID

NP0062062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic T 42082

Description

(2S)-2-[(2S,3R,4S,5S,6S)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9R,10S)-2-[(2R,2'S,5R,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Antibiotic T 42082 is found in Streptomyces hygroscopicus and Streptomyces hygroscopicus T-42082. Based on a literature review very few articles have been published on (2S)-2-[(2S,3R,4S,5S,6S)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9R,10S)-2-[(2R,2'S,5R,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208442D          

 62 68  0  0  1  0            999 V2000
    4.9820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6320    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1522    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    2.9012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0616    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    3.7099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8922    4.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    5.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    4.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4163    4.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    5.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7488    6.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3561    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    6.5481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3233    5.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7160    5.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    7.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    6.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3112   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  1  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
  4 18  1  6  0  0  0
  3 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 28 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  6  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  1  0  0  0
 45 47  1  6  0  0  0
 45 48  1  1  0  0  0
 44 49  1  6  0  0  0
 42 50  1  6  0  0  0
 27 51  1  1  0  0  0
 51 52  1  0  0  0  0
 26 53  1  6  0  0  0
 23 54  1  6  0  0  0
 22 55  1  1  0  0  0
 55 56  1  0  0  0  0
  1 57  1  1  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
  1 62  1  6  0  0  0
M  END

     RDKit          3D

142148  0  0  0  0  0  0  0  0999 V2000
   -2.2476   -3.6482   -3.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -2.4938   -2.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -2.7055   -1.8302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1972   -2.4613   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.1890    0.0600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6530   -0.7532    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -0.7460    1.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6787   -1.9973    0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -2.0556    1.4183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7011   -2.4271    2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -3.2652    0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7333   -4.4618    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616   -3.2806   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -4.2066   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3036   -2.3487   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -0.7881    1.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5232    1.5354    0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1514   -1.9009    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -1.2051    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    0.0264    1.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6557    1.2283    1.7645 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5993    3.2488    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4044    1.2871    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208442D          

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M  END
> <DATABASE_ID>
NP0062062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](C)[C@]2(O[C@@]1(C)[C@H]1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@@H]1O[C@](C)(O)[C@@H](C)C[C@H]1C)O[C@H](C[C@@H]1O[C@](O)([C@H](C)C(O)=O)[C@H](C)[C@@H](O[C@@H]3CC[C@@H](OC)[C@@H](C)O3)[C@H]1C)C[C@@H](OC)[C@@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)/t23-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40-,41+,42-,44+,45+,46+,47+/m1/s1

> <INCHI_KEY>
XVEWEQLVOJZMCV-CQNLUVOLSA-N

> <FORMULA>
C47H80O15

> <MOLECULAR_WEIGHT>
885.142

> <EXACT_MASS>
884.549721876

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
95.76945539035131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R,4S,5S,6S)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9R,10S)-2-[(2R,2'S,5R,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
6.499763030333336

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.479499637444292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8994191992695133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5511688268589086

> <JCHEM_POLAR_SURFACE_AREA>
179.29000000000002

> <JCHEM_REFRACTIVITY>
224.88180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R,4S,5S,6S)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9R,10S)-2-[(2R,2'S,5R,5'R)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.610   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.380   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.920   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.690   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.920   4.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.380   4.771   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.690   3.437   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.230   6.105   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.000   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.990   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.530   1.717   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.641   2.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.151   3.245   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.328   4.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.927   5.415   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.115   4.282   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.623   6.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.665   8.059   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.909   9.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.600   9.096   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.777   7.566   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.734  10.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.398  11.641   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.531  12.684   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  12.223   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.337  10.720   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.203   9.678   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.851  11.004   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.418   9.624   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.135  13.266   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.072  12.102   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.246  -0.905   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.085  -2.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.820  -2.070   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.354   0.565   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.048  -0.251   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.713  -0.158   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.019   0.658   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.767  -1.697   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      10.606   1.288   0.000  0.00  0.00           O+0
CONECT    1    2    6   57   62                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16                                                            
CONECT   18    4                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   55                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   26   29                                             
CONECT   25   24   20                                                       
CONECT   26   24   27   53                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   28   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   36                                                       
CONECT   41   39   42   46                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47   48                                             
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   42                                                            
CONECT   51   27   52                                                       
CONECT   52   51                                                            
CONECT   53   26                                                            
CONECT   54   23                                                            
CONECT   55   22   56                                                       
CONECT   56   55                                                            
CONECT   57    1   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62    1                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(2S,3R,4S,5S,6S)-2-Hydroxy-6-{[(2S,3R,4R,5S,7S,9R,10S)-2-[(2R,2's,5R,5'r)-5'-[(2R,3R,5S,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-{[(2S,5R,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoate	Generator

Chemical Formula

C₄₇H₈₀O₁₅

Average Mass

885.1420 Da

Monoisotopic Mass

884.54972 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C)[C@]2(O[C@@]1(C)[C@H]1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@@H]1O[C@](C)(O)[C@@H](C)C[C@H]1C)O[C@H](C[C@@H]1O[C@](O)([C@H](C)C(O)=O)[C@H](C)[C@@H](O[C@@H]3CC[C@@H](OC)[C@@H](C)O3)[C@H]1C)C[C@@H](OC)[C@@H]2C

InChI Identifier

InChI=1S/C47H80O15/c1-23-20-24(2)45(10,50)61-40(23)35-15-14-33(56-35)34-16-18-38(57-34)44(9)42(54-13)28(6)47(62-44)26(4)37(53-12)22-31(59-47)21-36-25(3)41(27(5)46(51,60-36)29(7)43(48)49)58-39-19-17-32(52-11)30(8)55-39/h23-42,50-51H,14-22H2,1-13H3,(H,48,49)/t23-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40-,41+,42-,44+,45+,46+,47+/m1/s1

InChI Key

XVEWEQLVOJZMCV-CQNLUVOLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces hygroscopicus T-42082	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.7	ALOGPS
logP	6.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	179.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.88 m³·mol⁻¹	ChemAxon
Polarizability	95.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

162901671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic T 42082 (NP0062062)

MOL for NP0062062 (Antibiotic T 42082)

3D MOL for NP0062062 (Antibiotic T 42082)

3D SDF for NP0062062 (Antibiotic T 42082)

3D-SDF for NP0062062 (Antibiotic T 42082)

PDB for NP0062062 (Antibiotic T 42082)

3D PDB for NP0062062 (Antibiotic T 42082)

SMILES for NP0062062 (Antibiotic T 42082)

INCHI for NP0062062 (Antibiotic T 42082)

Structure for NP0062062 (Antibiotic T 42082)

3D Structure for NP0062062 (Antibiotic T 42082)