NP-MRD: Showing NP-Card for CKD-711 (NP0004221)

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Record Information

Version

2.0

Created at

2020-12-09 01:42:49 UTC

Updated at

2021-07-15 16:48:34 UTC

NP-MRD ID

NP0004221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CKD-711

Provided By

NPAtlas

Description

CKD-711 is found in Streptomyces. CKD-711 was first documented in 2002 (PMID: 12139013). Based on a literature review very few articles have been published on (1S,2S,3R,4S,5R,6R)-5-{[(2S,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino}-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]Heptane-2,3,4-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

 89 93  0  0  0  0            999 V2000
   -2.3947    3.5066   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.5028    0.4117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5925    1.1478    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4031    1.1561    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.0065    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2189    0.1324   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.0315   -0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012    1.1751   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7261    1.9474    0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5784    2.4095    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.7700   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -0.3069   -0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4968   -0.4203   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.3461   -0.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3663    0.9071   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7442    2.0880    0.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5083    3.2111    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.6723    0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    0.0028    1.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1310   -0.0167    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -1.4445    1.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4097   -2.3107    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -1.5057   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8264   -2.7448   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.5769   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9896   -2.4935   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.1551   -1.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1417   -2.2310   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.1818    0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7950   -1.2634   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -1.0893    1.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4034   -0.9171    2.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.1129    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4328   -0.2376   -0.3445 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7514   -0.6625    0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3560   -1.6213   -0.8444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3846   -2.2701   -1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092   -1.0071   -1.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9654   -1.9990   -2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -0.4541   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4487    0.1390   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8883    0.6443    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9063    1.3818    0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6579    2.2534    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    1.3829   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    0.5500    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776    3.4593   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    2.5504   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    2.7594    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.0257   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.2454    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.3176    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8669   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    1.3325    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.8649    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.0367    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.1694    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -0.2513    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    1.1016   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.9245    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    2.2301    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    3.6107   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    0.5227    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -0.8430    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.7134    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -2.2877    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -1.3281   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -2.8728   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -2.0986    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -2.3793   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.7029   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.7147   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -2.1185    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -2.1470   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -2.0353    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.0090    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.5152    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    0.5575   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -1.2271    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -2.4328   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -2.3912   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -0.1903   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558   -2.7263   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9036   -1.2897   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629    0.7493   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229    0.6079    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347    1.8919    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718    2.9882   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.0840    1.3546 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
  5  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -2.3947    3.5066   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.5028    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    1.1478    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4031    1.1561    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.0065    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2189    0.1324   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.0315   -0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012    1.1751   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7261    1.9474    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4097   -2.3107    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -1.5057   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3966   -1.5769   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9896   -2.4935   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0625   -0.2513    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7144    1.9245    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    2.2301    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    3.6107   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    0.5227    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -0.8430    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.7134    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -2.2877    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7742   -2.8728   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0718    2.9882   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.0840    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 14 15  1  0
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 18 19  1  0
 19 20  1  0
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 29 30  1  0
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 46 89  1  1
M  END


  Mrv1652307012117513D          

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    2.4012    1.1751   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(N([H])[C@@]3([H])[C@@]4([H])O[C@@]4(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+/m1/s1

> <INCHI_KEY>
PHKYGBHARUTZOY-KTVVNDHVSA-N

> <FORMULA>
C25H43NO20

> <MOLECULAR_WEIGHT>
677.606

> <EXACT_MASS>
677.237842789

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.82219323608056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5R,6R)-5-{[(2S,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino}-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-9.016574221666668

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.98133295845645

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.220426751346867

> <JCHEM_PKA_STRONGEST_BASIC>
6.624464535747637

> <JCHEM_POLAR_SURFACE_AREA>
353.93000000000006

> <JCHEM_REFRACTIVITY>
137.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,5R,6R)-5-{[(2S,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino}-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
   -2.3947    3.5066   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.5028    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    1.1478    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4031    1.1561    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.0065    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2189    0.1324   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.0315   -0.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4012    1.1751   -0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7261    1.9474    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.4095    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.7700   -0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -0.3069   -0.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4968   -0.4203   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037   -0.3461   -0.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3663    0.9071   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7442    2.0880    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    3.2111    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.6723    0.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    0.0028    1.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1310   -0.0167    1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3166   -1.4445    1.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4097   -2.3107    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -1.5057   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8264   -2.7448   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.5769   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9896   -2.4935   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.1551   -1.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1417   -2.2310   -1.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.1818    0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7950   -1.2634   -0.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -1.0893    1.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4034   -0.9171    2.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.1129    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4328   -0.2376   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -0.6625    0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3560   -1.6213   -0.8444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3846   -2.2701   -1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092   -1.0071   -1.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9654   -1.9990   -2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -0.4541   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4487    0.1390   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8883    0.6443    0.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9063    1.3818    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579    2.2534    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    1.3829   -0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    0.5500    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4776    3.4593   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    2.5504   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    2.7594    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.0257   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.2454    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.3176    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8669   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    1.3325    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.8649    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.0367    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.1694    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -0.2513    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    1.1016   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144    1.9245    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323    2.2301    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    3.6107   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    0.5227    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -0.8430    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.7134    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -2.2877    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -1.3281   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742   -2.8728   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   -2.0986    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -2.3793   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.7029   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.7147   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -2.1185    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -2.1470   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -2.0353    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.0090    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.5152    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    0.5575   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -1.2271    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -2.4328   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -2.3912   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -0.1903   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558   -2.7263   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9036   -1.2897   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9629    0.7493   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229    0.6079    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347    1.8919    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0718    2.9882   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.0840    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  1
 43 44  1  0
 42 45  1  0
 45 46  1  0
 33  3  1  0
 46 35  1  0
 27  7  1  0
 46 42  1  0
 23 14  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  6
  5 51  1  1
  7 52  1  1
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  1
 14 58  1  1
 15 59  1  6
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  1
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  6
 24 68  1  0
 25 69  1  1
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  1
 34 78  1  0
 35 79  1  1
 36 80  1  1
 37 81  1  0
 38 82  1  6
 39 83  1  0
 40 84  1  1
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 46 89  1  1
M  END

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  O   UNK     0      -2.395   3.507  -0.084  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.238   2.503   0.412  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.592   1.148   0.251  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.403   1.156   0.970  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.641   0.007   0.721  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.219   0.132  -0.301  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.550  -0.032  -0.170  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.401   1.175  -0.433  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.726   1.947   0.828  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.578   2.410   1.465  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.599   0.770  -0.987  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.209  -0.307  -0.401  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.497  -0.420  -0.952  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.504  -0.346  -0.019  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.366   0.907  -0.282  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.744   2.088   0.434  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.508   3.211   0.136  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.661   0.672   0.101  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.783   0.003   1.315  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.131  -0.017   1.640  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.317  -1.444   1.198  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.410  -2.311   1.078  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.440  -1.506  -0.031  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.826  -2.745  -0.209  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.397  -1.577  -0.586  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.990  -2.494  -1.429  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.023  -1.155  -1.062  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.142  -2.231  -1.095  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.536  -1.182   0.426  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.795  -1.263  -0.938  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.787  -1.089   1.261  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.403  -0.917   2.588  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.562   0.113   0.754  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.433  -0.238  -0.345  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.751  -0.663   0.119  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.356  -1.621  -0.844  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.385  -2.270  -1.597  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.409  -1.007  -1.744  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.965  -1.999  -2.515  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.490  -0.454  -0.802  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.449   0.139  -1.622  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.888   0.644   0.042  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.906   1.382   0.883  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.658   2.253   0.131  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.932   1.383  -0.639  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.558   0.550   0.429  0.00  0.00           C+0
HETATM   47  H   UNK     0      -2.478   3.459  -1.074  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.227   2.550  -0.095  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.397   2.759   1.496  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.394   1.026  -0.853  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.170  -0.245   1.715  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.768  -0.318   0.877  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.954   1.867  -1.177  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.268   1.333   1.558  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.291   2.865   0.522  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.467   2.037   2.366  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.352  -0.169   0.687  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.063  -0.251   1.007  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.312   1.102  -1.366  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.714   1.925   1.532  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.732   2.230   0.003  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.144   3.611  -0.688  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.234   0.523   2.131  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.599  -0.843   1.442  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.766  -1.713   2.112  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.690  -2.288   0.113  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.152  -1.328  -0.894  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.774  -2.873  -1.210  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.237  -2.099   0.404  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.582  -2.379  -2.325  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.155  -0.703  -2.078  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.317  -2.715  -1.959  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.958  -2.119   0.669  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.629  -2.147  -1.328  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.344  -2.035   1.099  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.540  -0.009   2.907  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.126   0.515   1.627  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.556   0.558  -0.986  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.594  -1.227   1.087  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.893  -2.433  -0.282  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.538  -2.391  -1.095  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.960  -0.190  -2.310  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.256  -2.726  -1.898  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.904  -1.290  -0.226  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.963   0.749  -2.251  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.523   0.608   1.388  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.335   1.892   1.703  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.072   2.988  -0.177  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.202   1.084   1.355  0.00  0.00           H+0
CONECT    1    2   47                                                       
CONECT    2    1    3   48   49                                             
CONECT    3    2    4   33   50                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   29   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   27   52                                             
CONECT    8    7    9   11   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   56                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   25   57                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   58                                             
CONECT   15   14   16   18   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   62                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   21   63                                             
CONECT   20   19   64                                                       
CONECT   21   19   22   23   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   24   14   67                                             
CONECT   24   23   68                                                       
CONECT   25   12   26   27   69                                             
CONECT   26   25   70                                                       
CONECT   27   25   28    7   71                                             
CONECT   28   27   72                                                       
CONECT   29    5   30   31   73                                             
CONECT   30   29   74                                                       
CONECT   31   29   32   33   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34    3   77                                             
CONECT   34   33   35   78                                                  
CONECT   35   34   36   46   79                                             
CONECT   36   35   37   38   80                                             
CONECT   37   36   81                                                       
CONECT   38   36   39   40   82                                             
CONECT   39   38   83                                                       
CONECT   40   38   41   42   84                                             
CONECT   41   40   85                                                       
CONECT   42   40   43   45   46                                             
CONECT   43   42   44   86   87                                             
CONECT   44   43   88                                                       
CONECT   45   42   46                                                       
CONECT   46   45   35   42   89                                             
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
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   -8.4900   -0.4541   -0.8024 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
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 15 18  1  0
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 21 23  1  0
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  5 29  1  0
 29 30  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  1
 43 44  1  0
 42 45  1  0
 45 46  1  0
 33  3  1  0
 46 35  1  0
 27  7  1  0
 46 42  1  0
 23 14  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  6
  5 51  1  1
  7 52  1  1
  8 53  1  6
  9 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  1
 14 58  1  1
 15 59  1  6
 16 60  1  0
 16 61  1  0
 17 62  1  0
 19 63  1  1
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  6
 24 68  1  0
 25 69  1  1
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 31 75  1  1
 32 76  1  0
 33 77  1  1
 34 78  1  0
 35 79  1  1
 36 80  1  1
 37 81  1  0
 38 82  1  6
 39 83  1  0
 40 84  1  1
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 46 89  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₄₃NO₂₀

Average Mass

677.6060 Da

Monoisotopic Mass

677.23784 Da

IUPAC Name

(1S,2S,3R,4S,5R,6R)-5-{[(2S,3S,4S,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino}-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1[C@H]2O[C@@]2(CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22?,23-,24-,25+/m1/s1

InChI Key

PHKYGBHARUTZOY-KTVVNDHVSA-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	NPAtlas	12139013

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-9	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	6.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	353.93 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.37 m³·mol⁻¹	ChemAxon
Polarizability	63.82 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

NPAtlas ID

NPA010608

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9160475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10985275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim JG, Chang HB, Kwon YI, Moon SK, Chun HS, Ahn SK, Hong CI: Novel alpha-glucosidase inhibitors, CKD-711 and CKD-711a produced by Streptomyces sp. CK-4416. I. Taxonomy, fermentation and isolation. J Antibiot (Tokyo). 2002 May;55(5):457-61. doi: 10.7164/antibiotics.55.457. [PubMed:12139013 ]

Showing NP-Card for CKD-711 (NP0004221)

MOL for NP0004221 (CKD-711)

3D MOL for NP0004221 (CKD-711)

3D SDF for NP0004221 (CKD-711)

3D-SDF for NP0004221 (CKD-711)

PDB for NP0004221 (CKD-711)

3D PDB for NP0004221 (CKD-711)

SMILES for NP0004221 (CKD-711)

INCHI for NP0004221 (CKD-711)

Structure for NP0004221 (CKD-711)

3D Structure for NP0004221 (CKD-711)