NP-MRD: Showing NP-Card for Antibiotic 53607 (NP0062206)

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Record Information

Version

1.0

Created at

2022-04-28 06:51:49 UTC

Updated at

2022-04-28 06:51:49 UTC

NP-MRD ID

NP0062206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic 53607

Description

(2S,4R,6E,8S)-8-[(2R,5S,7S,8R,9R)-9-hydroxy-2-[(2S,4S,5S,7R,10R)-2-[(2R,3R,5R,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Antibiotic 53607 is found in Streptomyces sp. X-14931. Based on a literature review very few articles have been published on (2S,4R,6E,8S)-8-[(2R,5S,7S,8R,9R)-9-hydroxy-2-[(2S,4S,5S,7R,10R)-2-[(2R,3R,5R,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,10-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208512D          

 51 55  0  0  1  0            999 V2000
   -4.9466   -2.5964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5597   -2.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3882   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -0.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9904   -1.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1620   -2.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.2796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9509   -0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.4950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8709   -1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5384   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9765    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3054   -0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7846    1.0799    0.0000 C   0  0  0  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
    0.7846   -0.2549    0.0000 O   0  0  0  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
    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  1  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9820    1.1270    0.0000 C   0  0  0  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
    6.6320    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -3.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -3.5891    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
  5  7  1  6  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 13 46  1  6  0  0  0
  4 47  1  1  0  0  0
  2 48  1  6  0  0  0
  1 49  1  1  0  0  0
  1 50  1  6  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

117121  0  0  0  0  0  0  0  0999 V2000
    4.0231    2.8650    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4005   -0.6560   -3.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6732    2.5849   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6412   -1.4149   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4473   -1.4410    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38101  1  1
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 40103  1  1
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 41105  1  0
 41106  1  0
 51117  1  0
M  END


  Mrv1652304282208512D          

 51 55  0  0  1  0            999 V2000
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    0.7846   -0.2549    0.0000 O   0  0  0  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
    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  1  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    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
    4.9820    2.5559    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
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    4.9820    1.1270    0.0000 C   0  0  0  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
    6.6320    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8695    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -3.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -3.5891    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
  5  7  1  6  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 16 18  1  6  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  6  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 13 46  1  6  0  0  0
  4 47  1  1  0  0  0
  2 48  1  6  0  0  0
  1 49  1  1  0  0  0
  1 50  1  6  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C[C@@H](C)C(=O)C(\C)=C\[C@H](C)[C@@H]1O[C@]2(CC[C@@](C)(O2)[C@H]2CC[C@@H](C)[C@]3(O[C@@H](C[C@@H]3C)[C@@H]3O[C@](O)(CO)[C@H](C)C[C@H]3C)O2)C[C@@H](O)[C@H]1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O11/c1-21(33(43)22(2)16-25(5)36(44)45)15-23(3)34-29(9)30(42)19-38(49-34)14-13-37(10,51-38)32-12-11-26(6)40(48-32)28(8)18-31(47-40)35-24(4)17-27(7)39(46,20-41)50-35/h15,22-32,34-35,41-42,46H,11-14,16-20H2,1-10H3,(H,44,45)/b21-15+/t22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32-,34+,35-,37-,38+,39-,40+/m1/s1

> <INCHI_KEY>
XWLYMVOZTUFPTC-GYMPLVAQSA-N

> <FORMULA>
C40H66O11

> <MOLECULAR_WEIGHT>
722.957

> <EXACT_MASS>
722.460512945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.83325900873504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,6E,8S)-8-[(2R,5S,7S,8R,9R)-9-hydroxy-2-[(2S,4S,5S,7R,10R)-2-[(2R,3R,5R,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
7.116204099333331

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107247830523919

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.481990821886525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.92914465374292

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
190.80780000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,6E,8S)-8-[(2R,5S,7S,8R,9R)-9-hydroxy-2-[(2S,4S,5S,7R,10R)-2-[(2R,3R,5R,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoic 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      -9.234  -4.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.378  -3.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.058  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.593  -1.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.449  -2.864   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.769  -4.371   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.984  -2.389   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.508  -0.924   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.968  -0.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.492  -2.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.738  -3.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.028  -2.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.595   0.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.690   1.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.158   1.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.437  -1.085   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.990   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.380   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.610   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.920   2.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.690   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.690   3.437   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.126   0.644   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.273  -0.328   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.843  -4.292   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.224  -6.026   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.809  -6.327   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.315  -6.700   0.000  0.00  0.00           O+0
CONECT    1    2    6   49   50                                             
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13   17                                             
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10                                                            
CONECT   13    9   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    9                                                       
CONECT   18   16   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   22                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   13                                                            
CONECT   47    4                                                            
CONECT   48    2                                                            
CONECT   49    1                                                            
CONECT   50    1   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2S,4R,6E,8S)-8-[(2R,5S,7S,8R,9R)-9-Hydroxy-2-[(2S,4S,5S,7R,10R)-2-[(2R,3R,5R,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,4,6-trimethyl-5-oxonon-6-enoate	Generator

Chemical Formula

C₄₀H₆₆O₁₁

Average Mass

722.9570 Da

Monoisotopic Mass

722.46051 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@@H](C)C(=O)C(\C)=C\[C@H](C)[C@@H]1O[C@]2(CC[C@@](C)(O2)[C@H]2CC[C@@H](C)[C@]3(O[C@@H](C[C@@H]3C)[C@@H]3O[C@](O)(CO)[C@H](C)C[C@H]3C)O2)C[C@@H](O)[C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C40H66O11/c1-21(33(43)22(2)16-25(5)36(44)45)15-23(3)34-29(9)30(42)19-38(49-34)14-13-37(10,51-38)32-12-11-26(6)40(48-32)28(8)18-31(47-40)35-24(4)17-27(7)39(46,20-41)50-35/h15,22-32,34-35,41-42,46H,11-14,16-20H2,1-10H3,(H,44,45)/b21-15+/t22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32-,34+,35-,37-,38+,39-,40+/m1/s1

InChI Key

XWLYMVOZTUFPTC-GYMPLVAQSA-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 sp. X-14931	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Ketal
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Oxane
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	3.78	ALOGPS
logP	7.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.81 m³·mol⁻¹	ChemAxon
Polarizability	80.83 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	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

163022150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic 53607 (NP0062206)

MOL for NP0062206 (Antibiotic 53607)

3D MOL for NP0062206 (Antibiotic 53607)

3D SDF for NP0062206 (Antibiotic 53607)

3D-SDF for NP0062206 (Antibiotic 53607)

PDB for NP0062206 (Antibiotic 53607)

3D PDB for NP0062206 (Antibiotic 53607)

SMILES for NP0062206 (Antibiotic 53607)

INCHI for NP0062206 (Antibiotic 53607)

Structure for NP0062206 (Antibiotic 53607)

3D Structure for NP0062206 (Antibiotic 53607)