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Showing NP-Card for Promomycin (NP0009312)

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Record Information
Version1.0
Created at2020-12-09 06:43:47 UTC
Updated at2021-07-15 17:02:54 UTC
NP-MRD IDNP0009312
Secondary Accession NumbersNone
Natural Product Identification
Common NamePromomycin
Provided ByNPAtlasNPAtlas Logo
Description(2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-4-methoxy-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. Promomycin is found in Streptomyces sp. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid (PMID: 20571515) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009312 (Promomycin)


  Mrv1652307012120313D          

130135  0  0  0  0            999 V2000
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 53124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  0  0  0  0
 55127  1  6  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
 56130  1  0  0  0  0
M  END
Download

3D MOL for NP0009312 (Promomycin)

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
    9.7198    3.7371    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7519    2.8818    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
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 56130  1  0
M  END
Download

3D SDF for NP0009312 (Promomycin)


  Mrv1652307012120313D          

130135  0  0  0  0            999 V2000
    9.7198    3.7371    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3523   -3.4656    2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -1.7439    0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6371   -1.2130    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6034   -0.8572    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913   -0.3373   -0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5879   -0.0282    0.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195    1.2138    0.8260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1138    1.4308   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383    1.2325    2.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7668    0.1822    2.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2626    2.4985    2.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8035    3.2003    3.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3682    2.9547    1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1269    2.3812    0.7853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8827    3.5928    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    2.1229   -0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7286    2.2274    0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    3.3147    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0873    0.8413   -0.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0986    0.6992   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.6893    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -1.1417   -0.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.6494   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -0.4966   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -0.6615   -0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306   -0.6422    0.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5153   -1.9304    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -0.4481    1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.4882    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6351    0.4913    1.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054    4.1183    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0756    3.2694    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150    4.5968    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    1.8248    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521    1.4810   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    3.0129    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.7869   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    3.0873   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    0.6374    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    1.4711   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -0.3772   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.3123   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -0.7686   -3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.2319   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.4920   -3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.7455   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -2.0529   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -2.0457    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -3.5339   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -2.9227   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.2166   -3.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -3.5555   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -3.0488   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.4954   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -2.1269   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    1.2757   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.0580   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.0255   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    1.3113    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -0.2151    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.2743    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.2452    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.8226    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -2.0985    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -4.1551    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -5.4577   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -4.8732   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -4.7721   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -3.8425   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -4.6169    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -3.1924    2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -3.3346    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -1.8629   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466   -2.2085    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -1.1151    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    0.2727    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4150   -1.3141    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685   -1.0218   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3689    0.6204   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8469    0.9121    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3152   -0.8000    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3571    0.2620    3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3757    0.4046    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5495    3.9300    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266    2.6930    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7918    3.3658   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198    4.2727    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2278    4.1508   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897    3.0101   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    4.2530    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    3.3135   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473    3.3750    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504    1.1173   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.4417   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.9963   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652   -0.2646   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267   -1.8376    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016   -2.2381    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -2.7563    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.0412    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449    0.3498   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028   -0.5429    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256    1.1246    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1126    0.8875    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 51 52  1  0  0  0  0
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 56129  1  0  0  0  0
 56130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45)/t21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,39-,40-,41-,42+,43+/m0/s1

> <INCHI_KEY>
LJJGQEWDYNPVSH-WCGOFJCCSA-N

> <FORMULA>
C43H74O13

> <MOLECULAR_WEIGHT>
799.052

> <EXACT_MASS>
798.512942443

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.93895763254972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,4S,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
6.094860874000002

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.457208560255848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084780708817658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544150820139382

> <JCHEM_POLAR_SURFACE_AREA>
160.83

> <JCHEM_REFRACTIVITY>
205.42900000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,4S,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009312 (Promomycin)

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
    9.7198    3.7371    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009312 (Promomycin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.720   3.737   1.234  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.752   2.882   0.145  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.948   1.789   0.359  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.842   1.663  -0.700  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.085   2.972  -0.659  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.006   0.496  -0.291  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.698   0.483  -1.024  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.852   0.349  -2.526  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.492  -0.265  -2.854  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.498   0.887  -2.832  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.337  -1.186  -1.685  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.941  -1.690  -1.474  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.976  -2.582  -0.243  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.364  -2.476  -2.596  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.877  -2.097  -2.506  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.840  -1.394  -1.187  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.342  -0.488  -0.992  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.391   0.505  -2.147  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.113   0.305   0.264  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.463   0.338   0.904  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.127  -0.920   0.306  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.792  -2.020   1.300  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.386  -3.254   0.664  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.991  -3.379  -0.684  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.455  -4.664  -0.816  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.886  -3.040   0.710  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.352  -3.466   2.047  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.349  -1.744   0.142  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.637  -1.213   0.677  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.603  -0.857   2.146  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.491  -0.337  -0.128  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.588  -0.028   0.661  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.020   1.214   0.826  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.114   1.431  -0.014  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.638   1.232   2.254  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.767   0.182   2.240  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.263   2.498   2.592  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.803   3.200   3.522  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.368   2.955   1.902  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.127   2.381   0.785  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.883   3.593   0.263  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.920   2.123  -0.075  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.729   2.227   0.603  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.945   3.315   0.227  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.087   0.841  -0.870  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.099   0.699  -1.988  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.442  -0.689   0.329  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.523  -1.142  -0.917  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.034  -0.649  -1.230  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.838  -0.497  -0.614  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.733  -0.662  -0.412  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.731  -0.642   0.563  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.515  -1.930   0.604  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.148  -0.448   1.821  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.710   0.488   0.338  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.635   0.491   1.560  0.00  0.00           C+0
HETATM   57  H   UNK     0       8.705   4.118   1.450  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.076   3.269   2.175  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.415   4.597   1.051  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.441   1.825   1.366  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.352   1.481  -1.662  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.582   3.013   0.330  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.832   3.787  -0.758  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.348   3.087  -1.453  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.758   0.637   0.785  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.218   1.471  -0.853  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.620  -0.377  -2.818  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.986   1.312  -3.035  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.526  -0.769  -3.821  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.291   1.232  -1.812  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.587   0.492  -3.348  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.837   1.746  -3.417  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.013  -2.053  -1.868  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.677  -2.046   0.682  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.418  -3.534  -0.395  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.034  -2.923  -0.033  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.777  -2.217  -3.590  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.477  -3.555  -2.471  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.280  -3.049  -2.473  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.570  -1.495  -3.363  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.951  -2.127  -0.391  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.149   1.276  -1.830  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.718   0.058  -3.085  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.565   1.026  -2.188  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.316   1.311   0.076  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.588  -0.215   0.961  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.426   0.274   2.002  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.976   1.245   0.573  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.314  -1.823   2.243  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.719  -2.099   1.500  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.180  -4.155   1.245  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.195  -5.458  -0.563  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.155  -4.873  -1.867  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.542  -4.772  -0.203  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.278  -3.842  -0.023  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.258  -4.617   2.078  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.682  -3.192   2.904  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.429  -3.335   2.260  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.351  -1.863  -0.963  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.247  -2.208   0.766  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.648  -1.115   2.636  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.633   0.273   2.268  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.415  -1.314   2.726  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.968  -1.022  -0.922  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.369   0.620  -0.518  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.847   0.912   2.948  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.315  -0.800   2.096  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.357   0.262   3.164  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.376   0.405   1.333  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.550   3.930   1.842  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.727   2.693   1.777  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.792   3.366  -0.282  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.120   4.273   1.099  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.228   4.151  -0.476  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.890   3.010  -0.787  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.535   4.253   0.421  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.695   3.313  -0.839  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.047   3.375   0.840  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.050   1.117  -1.452  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.307   1.442  -2.828  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.053   0.996  -1.710  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.165  -0.265  -2.511  0.00  0.00           H+0
HETATM  123  H   UNK     0      10.527  -1.838   0.142  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.702  -2.238   1.670  0.00  0.00           H+0
HETATM  125  H   UNK     0       9.006  -2.756   0.066  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.367  -1.041   1.878  0.00  0.00           H+0
HETATM  127  H   UNK     0      10.345   0.350  -0.540  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.003  -0.543   1.764  0.00  0.00           H+0
HETATM  129  H   UNK     0      11.526   1.125   1.397  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.113   0.888   2.457  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   55   60                                             
CONECT    4    3    5    6   61                                             
CONECT    5    4   62   63   64                                             
CONECT    6    4    7   51   65                                             
CONECT    7    6    8   50   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   11   69                                             
CONECT   10    9   70   71   72                                             
CONECT   11    9   12   50   73                                             
CONECT   12   11   13   14   49                                             
CONECT   13   12   74   75   76                                             
CONECT   14   12   15   77   78                                             
CONECT   15   14   16   79   80                                             
CONECT   16   15   17   49   81                                             
CONECT   17   16   18   19   48                                             
CONECT   18   17   82   83   84                                             
CONECT   19   17   20   85   86                                             
CONECT   20   19   21   87   88                                             
CONECT   21   20   22   48   47                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   26   91                                             
CONECT   24   23   25                                                       
CONECT   25   24   92   93   94                                             
CONECT   26   23   27   28   95                                             
CONECT   27   26   96   97   98                                             
CONECT   28   26   29   47   99                                             
CONECT   29   28   30   31  100                                             
CONECT   30   29  101  102  103                                             
CONECT   31   29   32   45  104                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35   40                                             
CONECT   34   33  105                                                       
CONECT   35   33   36   37  106                                             
CONECT   36   35  107  108  109                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37  110                                                       
CONECT   40   33   41   42  111                                             
CONECT   41   40  112  113  114                                             
CONECT   42   40   43   45  115                                             
CONECT   43   42   44                                                       
CONECT   44   43  116  117  118                                             
CONECT   45   42   46   31  119                                             
CONECT   46   45  120  121  122                                             
CONECT   47   28   21                                                       
CONECT   48   21   17                                                       
CONECT   49   16   12                                                       
CONECT   50   11    7                                                       
CONECT   51    6   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52  123  124  125                                             
CONECT   54   52  126                                                       
CONECT   55   52   56    3  127                                             
CONECT   56   55  128  129  130                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   46                                                            
CONECT  122   46                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  270    0
END
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3D PDB for NP0009312 (Promomycin)

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SMILES for NP0009312 (Promomycin)
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])([C@]([H])(C([H])([H])[H])[C@@]2([H])O[C@]3(O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]3([H])C([H])([H])[H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0009312 (Promomycin)
InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45)/t21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,39-,40-,41-,42+,43+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'r,3's,5R,5'r)-5'-[(2S,3S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoateGenerator
Chemical FormulaC43H74O13
Average Mass799.0520 Da
Monoisotopic Mass798.51294 Da
IUPAC Name(2S)-2-[(2R,3R,4S,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
Traditional Name(2S)-2-[(2R,3R,4S,6S)-2-hydroxy-6-[(1S)-1-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@H]1C[C@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C(OC)[C@@H]2C)O[C@H]([C@@H](C)[C@H]2O[C@@](O)([C@H](C)C(O)=O)[C@H](C)[C@@H](OC)[C@H]2C)[C@@H]1C
InChI Identifier
InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45)/t21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34?,35-,36-,37+,39-,40-,41-,42+,43+/m0/s1
InChI KeyLJJGQEWDYNPVSH-WCGOFJCCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentKetals  
Alternative Parents
Substituents
  • Ketal
    • 

  • Oxane
    • 

  • 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.23ALOGPS
logP6.09ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area160.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity205.43 m³·mol⁻¹ChemAxon
Polarizability89.94 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006536  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437029  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584950  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Amano S, Morota T, Kano YK, Narita H, Hashidzume T, Yamamoto S, Mizutani K, Sakuda S, Furihata K, Takano-Shiratori H, Takano H, Beppu T, Ueda K: Promomycin, a polyether promoting antibiotic production in Streptomyces spp. J Antibiot (Tokyo). 2010 Aug;63(8):486-91. doi: 10.1038/ja.2010.68. Epub 2010 Jun 23. [PubMed:20571515  ] 
  2. Authors unspecified: Medicinal Mushrooms (PDQ(R)): Patient Version. 2002. [PubMed:28267306  ] 
  3. Authors unspecified: Nutrition in Cancer Care (PDQ(R)): Patient Version. 2002. [PubMed:26389440  ] 
  4. Authors unspecified: Lung Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389428  ] 
  5. Authors unspecified: Colorectal Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389376  ]