NP-MRD: Showing NP-Card for Kanamycin (NP0002650)

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Record Information

Version

2.0

Created at

2020-11-23 18:26:05 UTC

Updated at

2021-08-12 19:51:45 UTC

NP-MRD ID

NP0002650

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kanamycin

Provided By

BMRB

Description

Kanamycin is found in Apis cerana, Elateriospermum tapos, Streptomyces hygroscopicus, Streptomyces kanamyceticus, Streptomyces lividans and Streptomyces tendae. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 69 71  0  0  0  0  0  0  0  0999 V2000
    5.0535   -4.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    1.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    2.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    3.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1408    2.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6627    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -4.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0428   -2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    3.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    4.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1439    0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -2.8733    0.0000 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
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 32  3  1  0
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 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
M  END

NP0002650
     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -5.7057   -0.3893    1.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.2959    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.7494   -0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3433   -0.2886   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.1659   -0.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3009   -0.0106    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.9686    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4470   -2.0506    1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.2359    0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.4935    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.4629    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3788   -3.1493   -0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0273    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1878   -0.5303    1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.0851    0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3893   -0.8344    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.6151    0.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7997   -1.5019   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.3071   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    0.8444   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2012    1.1723    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.6417    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3516    3.0353    0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.3777    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
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 33 69  1  0
M  END


     RDKit          2D

 69 71  0  0  0  0  0  0  0  0999 V2000
    5.0535   -4.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6468   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    3.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063   -0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7842   -3.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -3.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    2.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6627    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -4.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -5.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -3.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549   -0.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    3.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    1.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    4.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    4.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    3.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    4.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -0.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -1.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275    0.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7250    1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667    4.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5978   -2.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578   -1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -3.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -4.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978   -2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1248   -4.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    2.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194    0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439    0.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -2.8733    0.0000 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  3  1  0
 26  7  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  2 37  1  0
  3 38  1  6
  5 39  1  1
  7 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
 10 44  1  6
 10 45  1  0
 11 46  1  1
 12 47  1  0
 12 48  1  0
 13 49  1  6
 15 50  1  6
 17 51  1  1
 18 52  1  1
 18 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 22 57  1  1
 23 58  1  0
 23 59  1  0
 24 60  1  6
 25 61  1  0
 26 62  1  1
 27 63  1  0
 28 64  1  1
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 33 69  1  0
M  END
> <DATABASE_ID>
NP0002650

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1

> <INCHI_KEY>
SBUJHOSQTJFQJX-BHEICIAYSA-N

> <FORMULA>
C18H36N4O11

> <MOLECULAR_WEIGHT>
484.503

> <EXACT_MASS>
484.238057995

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.70721120705913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-7.060913449000002

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.74643646335722

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109274520068217

> <JCHEM_PKA_STRONGEST_BASIC>
9.53863386649217

> <JCHEM_POLAR_SURFACE_AREA>
282.60999999999996

> <JCHEM_REFRACTIVITY>
106.13449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002650
     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -5.7057   -0.3893    1.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.2959    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.7494   -0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3433   -0.2886   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.1659   -0.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3009   -0.0106    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.9686    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4470   -2.0506    1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.2359    0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.4935    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.4629    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3788   -3.1493   -0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0273    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1878   -0.5303    1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.0851    0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3893   -0.8344    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.6151    0.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7997   -1.5019   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.3071   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    0.8444   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2012    1.1723    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.6417    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3516    3.0353    0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.3777    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8050    1.9343    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.2231    0.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0497    0.9471   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.5660   -1.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7105    2.5216   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.9235   -2.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5149    1.2567   -3.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    1.6620   -1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0503    2.8447   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.1817    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    0.2798    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -0.3507    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7561    1.2207    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.3728    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.5112   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.4531   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.6366    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -3.0489   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -3.6169    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -1.9094    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -3.5453    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -2.9668    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -4.1953   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -2.8194   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -0.9464   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.2524   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -0.9101    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146   -1.3175   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.5576   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.4459   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    1.0635   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226    0.3576   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    1.1672    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    3.6000    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    3.3975    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    1.9682   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    2.6744    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    0.0962    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.3940   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.6442   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    3.3233   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    3.0148   -2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    0.2735   -3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3531    1.1452   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    2.9073    0.2887 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
  8 10  1  0
 10 11  1  0
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  5 28  1  0
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 32 33  1  0
 32  3  1  0
 26  7  1  0
 24 15  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
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  3 38  1  1
  5 39  1  6
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  8 41  1  1
  9 42  1  0
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 15 50  1  6
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 22 57  1  1
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 27 63  1  0
 28 64  1  6
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  6
 33 69  1  0
M  END

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 439581                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0      -0.506   3.549  -1.921  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.843  -1.951   1.568  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.779  -2.251  -0.604  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.612   2.750  -1.180  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.887   3.010  -1.526  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.646  -0.916   0.733  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.031  -1.566   0.569  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.685  -2.362   1.406  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.228  -2.530   1.504  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.276   0.215   1.611  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.221  -1.974  -0.022  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.704   1.622   1.308  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.212   1.634   0.888  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.120   0.636  -1.409  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.565   1.218  -1.472  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.093   1.506  -1.849  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.985  -0.730  -0.602  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.828   0.537  -0.163  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.360  -3.078   0.767  0.00  0.00           N+0
HETATM   20  N   UNK     0      -2.909   3.361  -1.500  0.00  0.00           N+0
HETATM   21  N   UNK     0       1.973   3.803  -2.127  0.00  0.00           N+0
HETATM   22  N   UNK     0      -1.995  -3.578   1.874  0.00  0.00           N+0
HETATM   23  O   UNK     0      -6.607  -1.315  -1.287  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.586  -2.350   2.877  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.693   0.289   1.443  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.804  -1.862   0.021  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.879   2.494   2.428  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.024   2.972   0.451  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.063  -0.579  -2.158  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.923  -0.376  -0.401  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.216  -0.472   0.106  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.404   0.583  -0.471  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.400   0.973  -1.482  0.00  0.00           O+0
HETATM   34  H   UNK     0      -0.641   3.489  -3.005  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.565   4.605  -1.640  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.474  -2.368   2.357  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.986  -1.481   2.051  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.077  -2.683  -1.320  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.419  -3.053  -0.231  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.478   2.907  -0.104  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.912   3.146  -0.449  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.461  -1.485   0.276  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.812  -1.089   1.167  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.369  -1.552   2.071  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.489  -3.566   1.270  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.124   0.008   2.674  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.428  -2.823  -0.681  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.277   2.044   0.475  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.578   1.492   1.769  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.034   0.435  -0.352  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.977   1.075  -2.475  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.109   1.464  -2.943  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.240  -0.908  -1.651  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.058  -0.110   0.260  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.884  -3.714   1.412  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.188  -3.574   0.429  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.636   2.846  -1.001  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.071   3.242  -2.502  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.831   4.782  -1.873  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.888   3.731  -3.143  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.360  -3.815   2.798  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.251  -4.341   1.242  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.072  -1.836  -1.974  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.550  -2.515   2.925  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.041  -0.589   1.698  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.464  -2.734   0.311  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.841   2.505   2.608  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.055   3.527   1.257  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.265  -0.327  -3.085  0.00  0.00           H+0
CONECT    1    5   34   35    4                                             
CONECT    2   19   36   37    6                                             
CONECT    3   23   38   39    7                                             
CONECT    4    1   20   40   15                                             
CONECT    5    1   21   41   16                                             
CONECT    6    2   10   42   30                                             
CONECT    7    3    9   43   31                                             
CONECT    8    9   22   44   11                                             
CONECT    9    7    8   24   45                                             
CONECT   10    6   25   46   12                                             
CONECT   11    8   26   47   17                                             
CONECT   12   10   27   48   13                                             
CONECT   13   12   28   49   18                                             
CONECT   14   16   29   50   15                                             
CONECT   15    4   14   32   51                                             
CONECT   16   14    5   33   52                                             
CONECT   17   11   31   53   32                                             
CONECT   18   13   30   54   33                                             
CONECT   19    2   55   56                                                  
CONECT   20    4   57   58                                                  
CONECT   21    5   59   60                                                  
CONECT   22    8   61   62                                                  
CONECT   23    3   63                                                       
CONECT   24    9   64                                                       
CONECT   25   10   65                                                       
CONECT   26   11   66                                                       
CONECT   27   12   67                                                       
CONECT   28   13   68                                                       
CONECT   29   14   69                                                       
CONECT   30   18    6                                                       
CONECT   31   17    7                                                       
CONECT   32   15   17                                                       
CONECT   33   16   18                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    NP0002650
HETATM    1  N1  UNL     1      -5.706  -0.389   1.917  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.280   0.296   0.759  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.142   0.749  -0.096  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.343  -0.289  -0.545  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.047   0.166  -0.884  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.301  -0.011   0.247  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.304  -0.969   0.153  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.447  -2.051   1.201  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.090  -3.236   0.663  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.102  -2.494   1.736  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.934  -2.463   0.637  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.379  -3.149  -0.516  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.220  -1.027   0.224  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.188  -0.530   1.127  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.331  -0.085   0.471  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.389  -0.834   0.928  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.591  -0.615   0.304  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.800  -1.502  -0.903  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.822  -1.307  -1.862  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.855   0.844  -0.005  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.201   1.172   0.111  1.00  0.00           O  
HETATM   22  C13 UNL     1       5.027   1.642   1.000  1.00  0.00           C  
HETATM   23  N4  UNL     1       5.352   3.035   0.987  1.00  0.00           N  
HETATM   24  C14 UNL     1       3.576   1.378   0.657  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.805   1.934   1.673  1.00  0.00           O  
HETATM   26  C15 UNL     1      -0.018  -0.223   0.445  1.00  0.00           C  
HETATM   27  O8  UNL     1      -0.050   0.947  -0.310  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.068   1.566  -1.398  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.711   2.522  -0.445  1.00  0.00           O  
HETATM   30  C17 UNL     1      -4.371   1.924  -2.079  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.515   1.257  -3.286  1.00  0.00           O  
HETATM   32  C18 UNL     1      -5.564   1.662  -1.224  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.050   2.845  -0.660  1.00  0.00           O  
HETATM   34  H1  UNL     1      -6.308  -1.182   2.236  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.518   0.280   2.700  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.000  -0.351   0.254  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.756   1.221   1.185  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.473   1.373   0.567  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.704  -0.511  -1.701  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.259  -1.453  -0.841  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.009  -1.637   2.076  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.651  -3.049  -0.188  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.698  -3.617   1.445  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.210  -1.909   2.624  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.197  -3.545   2.072  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.841  -2.967   1.020  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.529  -4.195  -0.428  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.807  -2.819  -1.410  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.596  -0.946  -0.795  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.151  -0.252  -0.617  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.393  -0.910   1.042  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.815  -1.318  -1.309  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.759  -2.558  -0.513  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.028  -0.446  -2.323  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.450   1.063  -1.008  1.00  0.00           H  
HETATM   56  H23 UNL     1       7.723   0.358  -0.095  1.00  0.00           H  
HETATM   57  H24 UNL     1       5.211   1.167   2.005  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.688   3.600   0.398  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.228   3.397   1.980  1.00  0.00           H  
HETATM   60  H27 UNL     1       3.333   1.968  -0.274  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.226   2.674   1.362  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.073   0.096   1.513  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.827   1.394  -0.264  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.278   1.644  -2.202  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.313   3.323  -0.873  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.308   3.015  -2.332  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.463   0.273  -3.193  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.353   1.145  -1.795  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.813   2.907   0.289  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3   36   37
CONECT    3    4   32   38
CONECT    4    5
CONECT    5    6   28   39
CONECT    6    7
CONECT    7    8   26   40
CONECT    8    9   10   41
CONECT    9   42   43
CONECT   10   11   44   45
CONECT   11   12   13   46
CONECT   12   47   48
CONECT   13   14   26   49
CONECT   14   15
CONECT   15   16   24   50
CONECT   16   17
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58   59
CONECT   24   25   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   63
CONECT   28   29   30   64
CONECT   29   65
CONECT   30   31   32   66
CONECT   31   67
CONECT   32   33   68
CONECT   33   69
END

NP0002650
     RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
   -5.7057   -0.3893    1.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798    0.2959    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1422    0.7494   -0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3433   -0.2886   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.1659   -0.8836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3009   -0.0106    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.9686    0.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4470   -2.0506    1.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.2359    0.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -2.4935    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -2.4629    0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3788   -3.1493   -0.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0273    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1878   -0.5303    1.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.0851    0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3893   -0.8344    0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.6151    0.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7997   -1.5019   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -1.3071   -1.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545    0.8444   -0.0045 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2012    1.1723    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265    1.6417    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3516    3.0353    0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.3777    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8050    1.9343    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.2231    0.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0497    0.9471   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.5660   -1.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7105    2.5216   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.9235   -2.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5149    1.2567   -3.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    1.6620   -1.2236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0503    2.8447   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -1.1817    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0090   -1.6366    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -3.0489   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₆N₄O₁₁

Average Mass

484.5030 Da

Monoisotopic Mass

484.23806 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1

InChI Key

SBUJHOSQTJFQJX-BHEICIAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633
Elateriospermum tapos	LOTUS Database	35616633
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces kanamyceticus	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633
Streptomyces tendae	LOTUS Database	35616633

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	-3.1	ALOGPS
logP	-7.1	ChemAxon
logS	-0.72	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	282.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.13 m³·mol⁻¹	ChemAxon
Polarizability	47.71 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22886608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kanamycin (NP0002650)

MOL for NP0002650 (Kanamycin)

3D MOL for NP0002650 (Kanamycin)

3D SDF for NP0002650 (Kanamycin)

3D-SDF for NP0002650 (Kanamycin)

PDB for NP0002650 (Kanamycin)

3D PDB for NP0002650 (Kanamycin)

SMILES for NP0002650 (Kanamycin)

INCHI for NP0002650 (Kanamycin)

Structure for NP0002650 (Kanamycin)

3D Structure for NP0002650 (Kanamycin)