NP-MRD: Showing NP-Card for Kirromycin (NP0021405)

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Record Information

Version

2.0

Created at

2021-01-06 06:39:27 UTC

Updated at

2021-07-15 17:36:16 UTC

NP-MRD ID

NP0021405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kirromycin

Provided By

NPAtlas

Description

Kirromycin is found in Streptomyces collinus. Kirromycin was first documented in 1972 (PMID: 4554808). Based on a literature review very few articles have been published on (2R)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-5-[(1E,3E,5E)-7-(2,4-dihydroxypyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]-3,4-dihydroxyoxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107593D          

117119  0  0  0  0            999 V2000
   -8.0583    2.6510   -4.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    3.9217   -3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    3.9363   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    2.6770   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    2.5988   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    1.2171    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4749    0.4454    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -0.9176    0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9332   -1.2151    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.5792   -0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1904   -3.0386   -0.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4217   -3.7815    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -1.0149    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.4551   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -1.0994    1.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.5774    2.7012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7437   -1.3117    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.7263    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.5664    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.0362    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    0.4146    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -1.9956    0.2580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6320   -1.8004   -1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.8697   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.7720    0.9067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8011   -1.9188    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -2.7492    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1080   -2.4666    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -3.1573    0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3589   -2.3633    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.0920    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7611   -0.3708    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    0.9238    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999    1.6656    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    2.9287    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8382    3.5199    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2202    3.8902    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699    5.1160    0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5891    3.9428    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.9211   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674    1.6679   -0.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7313    3.0799   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3139    4.3147   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    5.3177   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2746    5.1831    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521    6.1740    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -3.4959   -0.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5729   -3.2073   -1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.5518   -0.9498 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9528   -1.2930   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7784   -1.3097   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5503   -1.1851   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9983   -0.4832   -0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5927   -0.0640   -1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939    0.7023    0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6597    1.8337   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    0.4968    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    1.9611   -3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0281    2.1052   -3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324    2.7881   -5.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9607    4.8527   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1025    4.8633   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2253    1.7389   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    3.4694    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2331    1.4179    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758   -1.7450    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1279   -1.2864   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -3.5501   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -3.2215   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1822   -3.3864    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6025   -4.8901    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -3.8313    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -1.5426    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -0.7679    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.4976    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -2.3889    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.3527    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -2.6458    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.8043   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3451    0.9400    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -3.0291    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -2.5788   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -2.9575   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -3.8160   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.7526    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.8941    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -2.6346    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -2.2794    2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -3.7806    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587   -4.1269    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496   -2.9090    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -0.5299    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408   -0.8937    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317    1.4068    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9045    1.0934    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5894    3.0084    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    4.5882    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591    3.3051    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3203    0.8547   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3065    2.2217   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3434    4.4863   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0412    6.2576    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -4.5385   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -3.6425   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0361   -2.3669   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617   -1.9222   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5653   -0.1028   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5949    1.8273   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4466    2.8028    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512    1.3089    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201    0.4556    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0895   -0.4314    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
   -8.0583    2.6510   -4.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    3.9217   -3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    3.9363   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    2.6770   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    2.5988   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    1.2171    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4749    0.4454    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -0.9176    0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9332   -1.2151    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.5792   -0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1904   -3.0386   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -3.7815    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -1.0149    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -0.4551   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -1.0994    1.9458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.5774    2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -1.3117    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.7263    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.5664    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107593D          

117119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]2([H])O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]3(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])\C([H])([H])[H])C(=O)N([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1

> <INCHI_KEY>
HMSYAPGFKGSXAJ-PAHGNTJYSA-N

> <FORMULA>
C43H60N2O12

> <MOLECULAR_WEIGHT>
796.9427

> <EXACT_MASS>
796.414625394

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
88.0718188383672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.273888497666663

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.454128459349473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456789867828306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4466429581990594

> <JCHEM_POLAR_SURFACE_AREA>
224.33999999999997

> <JCHEM_REFRACTIVITY>
222.8806000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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   14.5538    5.3177   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6521    6.1740    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -3.4959   -0.8711 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5729   -3.2073   -1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -2.5518   -0.9498 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9528   -1.2930   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7784   -1.3097   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5503   -1.1851   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9983   -0.4832   -0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5927   -0.0640   -1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6597    1.8337   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4527    0.4968    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    1.9611   -3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.058   2.651  -4.083  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.037   3.922  -3.362  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.112   3.936  -2.052  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.216   2.677  -1.336  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.298   2.599  -0.018  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.405   1.217   0.624  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.475   0.445   0.049  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.608  -0.918   0.165  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.933  -1.215   1.477  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.328  -1.579  -0.171  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.190  -3.039  -0.155  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.422  -3.781   1.111  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.155  -1.015   0.540  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.188  -0.455  -0.042  0.00  0.00           O+0
HETATM   15  N   UNK     0      -5.090  -1.099   1.946  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.953  -0.577   2.701  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.744  -1.312   2.212  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.689  -0.726   1.682  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.582  -1.566   1.245  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.507  -1.036   0.711  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.562   0.415   0.579  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.576  -1.996   0.258  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.632  -1.800  -1.115  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.078  -2.870  -1.834  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.866  -1.772   0.907  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.801  -1.919   2.428  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.906  -2.749   0.452  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.108  -2.467   1.156  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.113  -3.157   0.538  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.359  -2.363   0.360  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.498  -1.092   0.580  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.761  -0.371   0.380  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.836   0.924   0.620  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.100   1.666   0.424  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.212   2.929   0.643  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.838   3.520   1.134  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.220   3.890   0.548  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.770   5.116   0.929  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.589   3.943   0.162  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.372   2.921  -0.292  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.867   1.668  -0.445  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.731   3.080  -0.632  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.314   4.315  -0.507  0.00  0.00           C+0
HETATM   44  N   UNK     0      14.554   5.318  -0.064  0.00  0.00           N+0
HETATM   45  C   UNK     0      13.275   5.183   0.259  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.652   6.174   0.660  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.650  -3.496  -0.871  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.573  -3.207  -1.839  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.418  -2.552  -0.950  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.953  -1.293  -1.179  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.778  -1.310  -0.681  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.550  -1.185  -2.036  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.998  -0.483  -0.375  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.593  -0.064  -1.594  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.794   0.702   0.477  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.660   1.834  -0.150  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.453   0.497   1.852  0.00  0.00           C+0
HETATM   58  H   UNK     0      -7.222   1.961  -3.838  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.028   2.105  -3.882  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.032   2.788  -5.191  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.961   4.853  -3.893  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.102   4.863  -1.483  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.225   1.739  -1.906  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.296   3.469   0.606  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.233   1.418   1.718  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.776  -1.745   1.551  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.128  -1.286  -1.265  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.652  -3.550  -1.052  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.083  -3.221  -0.388  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.182  -3.386   1.798  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.603  -4.890   0.915  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.481  -3.831   1.752  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.871  -1.543   2.462  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.042  -0.768   3.771  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.827   0.498   2.528  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.749  -2.389   2.307  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.678   0.353   1.587  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.656  -2.646   1.362  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.224   0.804  -0.100  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.535   0.784   0.167  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.345   0.940   1.559  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.206  -3.029   0.412  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.193  -2.579  -2.912  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.012  -2.958  -1.669  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.613  -3.816  -1.681  0.00  0.00           H+0
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HETATM   87  H   UNK     0       2.671  -0.894   2.836  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.041  -2.635   2.747  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.774  -2.279   2.829  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.580  -3.781   0.568  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.359  -4.127   1.066  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.250  -2.909   0.007  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.650  -0.530   0.930  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.641  -0.894   0.038  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.932   1.407   0.969  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.905   1.093   0.099  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.589   3.008   2.057  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.960   4.588   1.302  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.159   3.305   0.305  0.00  0.00           H+0
HETATM  100  H   UNK     0      13.320   0.855  -0.761  0.00  0.00           H+0
HETATM  101  H   UNK     0      15.306   2.222  -0.991  0.00  0.00           H+0
HETATM  102  H   UNK     0      16.343   4.486  -0.753  0.00  0.00           H+0
HETATM  103  H   UNK     0      15.041   6.258   0.016  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.292  -4.539  -0.958  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.325  -3.643  -2.680  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.830  -2.956  -1.756  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.541  -1.355  -1.974  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.036  -2.367  -0.494  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.862  -1.922  -2.581  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.782  -1.120   0.112  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.565  -0.103  -1.571  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.595   1.827  -1.237  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.742   1.606   0.087  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.447   2.803   0.340  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.151   1.309   2.116  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.720   0.456   2.670  0.00  0.00           H+0
HETATM  117  H   UNK     0     -11.089  -0.431   1.791  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61                                                  
CONECT    3    2    4   62                                                  
CONECT    4    3    5   63                                                  
CONECT    5    4    6   64                                                  
CONECT    6    5    7   55   65                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   51                                             
CONECT    9    8   66                                                       
CONECT   10    8   11   13   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   70   71   72                                             
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   73                                                  
CONECT   16   15   17   74   75                                             
CONECT   17   16   18   76                                                  
CONECT   18   17   19   77                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   79   80   81                                             
CONECT   22   20   23   25   82                                             
CONECT   23   22   24                                                       
CONECT   24   23   83   84   85                                             
CONECT   25   22   26   27   86                                             
CONECT   26   25   87   88   89                                             
CONECT   27   25   28   49   90                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   47   91                                             
CONECT   30   29   31   92                                                  
CONECT   31   30   32   93                                                  
CONECT   32   31   33   94                                                  
CONECT   33   32   34   95                                                  
CONECT   34   33   35   96                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   97   98   99                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  100                                                       
CONECT   42   40   43  101                                                  
CONECT   43   42   44  102                                                  
CONECT   44   43   45  103                                                  
CONECT   45   44   46   39                                                  
CONECT   46   45                                                            
CONECT   47   29   48   49  104                                             
CONECT   48   47  105                                                       
CONECT   49   47   50   27  106                                             
CONECT   50   49  107                                                       
CONECT   51    8   52   53  108                                             
CONECT   52   51  109                                                       
CONECT   53   51   54   55  110                                             
CONECT   54   53  111                                                       
CONECT   55   53   56   57    6                                             
CONECT   56   55  112  113  114                                             
CONECT   57   55  115  116  117                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   56                                                            
CONECT  113   56                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   57                                                            
CONECT  117   57                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  238    0
END

RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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   -8.0371    3.9217   -3.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    3.9363   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159    2.6770   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977    2.5988   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4052    1.2171    0.6244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4749    0.4454    0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6076   -0.9176    0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9332   -1.2151    1.4766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -1.5792   -0.1713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1904   -3.0386   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9526   -0.5774    2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8382    3.5199    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6521    6.1740    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9528   -1.2930   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7758   -1.7450    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6025   -4.8901    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -3.8313    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -1.5426    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7495   -2.3889    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7820   -1.1197    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
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 11 12  1  0
 10 13  1  0
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 19 20  2  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 29 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  8 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  6
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 55  6  1  0
 49 27  1  0
 45 39  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  1
  9 66  1  0
 10 67  1  6
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 11 69  1  0
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 12 71  1  0
 12 72  1  0
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 16 74  1  0
 16 75  1  0
 17 76  1  0
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 21 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  6
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  1
 26 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  6
 29 91  1  1
 30 92  1  0
 31 93  1  0
 32 94  1  0
 33 95  1  0
 34 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 47104  1  1
 48105  1  0
 49106  1  6
 50107  1  0
 51108  1  6
 52109  1  0
 53110  1  1
 54111  1  0
 56112  1  0
 56113  1  0
 56114  1  0
 57115  1  0
 57116  1  0
 57117  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-5-[(1E,3E,5E)-7-(2,4-Dihydroxypyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]-3,4-dihydroxyoxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanimidate	Generator

Chemical Formula

C₄₃H₆₀N₂O₁₂

Average Mass

796.9427 Da

Monoisotopic Mass

796.41463 Da

IUPAC Name

(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

Traditional Name

(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CNC2=O)[C@H](O)[C@@H]1O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1

InChI Key

HMSYAPGFKGSXAJ-PAHGNTJYSA-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 collinus	NPAtlas	4554808

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Aryl ketone
Hydroxypyridine
Alpha-branched alpha,beta-unsaturated-ketone
Pyridine
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Ketone
Hemiacetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.79	ALOGPS
logP	3.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.34 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	222.88 m³·mol⁻¹	ChemAxon
Polarizability	88.07 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA024864

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4883396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6323389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wolf H, Zahner H: [Metabolic products of microorganisms. 99. Kirromycin]. Arch Mikrobiol. 1972;83(2):147-54. [PubMed:4554808 ]

Showing NP-Card for Kirromycin (NP0021405)

MOL for NP0021405 (Kirromycin)

3D MOL for NP0021405 (Kirromycin)

3D SDF for NP0021405 (Kirromycin)

3D-SDF for NP0021405 (Kirromycin)

PDB for NP0021405 (Kirromycin)

3D PDB for NP0021405 (Kirromycin)

SMILES for NP0021405 (Kirromycin)

INCHI for NP0021405 (Kirromycin)

Structure for NP0021405 (Kirromycin)

3D Structure for NP0021405 (Kirromycin)