NP-MRD: Showing NP-Card for Gualamycin (NP0022381)

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Record Information

Version

2.0

Created at

2021-01-06 07:34:25 UTC

Updated at

2021-07-15 17:38:53 UTC

NP-MRD ID

NP0022381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gualamycin

Provided By

NPAtlas

Description

Gualamycin is found in Streptomyces. Gualamycin was first documented in 1995 (PMID: 7649859). Based on a literature review very few articles have been published on Gualamycin (PMID: 7649880) (PMID: 7649860).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108073D          

 78 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -6.0887    2.0055   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.8010    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638   -0.6667    1.3471 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 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
 10 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 31  5  1  0
 27 20  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  1
  5 45  1  1
  6 46  1  6
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  6
 12 51  1  6
 15 52  1  0
 16 53  1  1
 17 54  1  0
 18 55  1  6
 19 56  1  0
 20 57  1  1
 21 58  1  0
 22 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  1
 26 64  1  0
 27 65  1  6
 28 66  1  0
 29 67  1  1
 30 68  1  0
 31 69  1  1
 32 70  1  0
 34 71  1  6
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  6
 38 76  1  0
 39 77  1  1
 40 78  1  0
M  END


  Mrv1652307042108073D          

 78 80  0  0  0  0            999 V2000
   -6.3695   -2.4630    0.9409 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7349   -1.1463    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4858   -1.3279   -0.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3181    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -0.7298    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1883   -0.4592   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2723    0.9323   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5244    1.1578   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.7335    0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.1533    1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.7817    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.1285    2.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9109    0.1934    3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    1.0339    4.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.6691    4.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.3366    1.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -0.2371   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.4715    1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4418    0.3366    2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.0875    0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9942    0.1785   -1.2501 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.0362    0.7239   -2.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4681    1.2056   -3.4257 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8560    0.0871   -4.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.8286   -1.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7674    2.3556   -1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767    1.0753    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7553    1.9186    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.4030    2.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8030    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.0142    2.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3328    1.3618    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -1.5190   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -1.1269   -1.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7709   -1.0374   -3.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8249   -0.1372   -3.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.1224   -1.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6368    1.2274   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973   -0.1515    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9903   -0.6966    0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227   -3.1529    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -2.8183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.8094    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -2.2702    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -1.8189    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.1670   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.7215   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.0571   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.1312   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    0.9259    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.1072    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.3481    5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.4115    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.1481   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.5297    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.3981    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.9477    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.7673   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.0125   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.4601   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    2.0422   -3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483   -0.5926   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    2.5916   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.6386   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5444   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931    2.0552    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.1121    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -2.2091    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.4059    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.8691    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -1.9437   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975   -0.8187   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -2.0418   -3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    0.6686   -4.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348    0.3055   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    2.0055   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.8010    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638   -0.6667    1.3471 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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39  2  1  0  0  0  0
 31  5  1  0  0  0  0
 27 20  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  1  0  0  0
  3 44  1  1  0  0  0
  5 45  1  1  0  0  0
  6 46  1  6  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 49  1  0  0  0  0
 10 50  1  6  0  0  0
 12 51  1  6  0  0  0
 15 52  1  0  0  0  0
 16 53  1  1  0  0  0
 17 54  1  0  0  0  0
 18 55  1  6  0  0  0
 19 56  1  0  0  0  0
 20 57  1  1  0  0  0
 21 58  1  0  0  0  0
 22 59  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 27 65  1  6  0  0  0
 28 66  1  0  0  0  0
 29 67  1  1  0  0  0
 30 68  1  0  0  0  0
 31 69  1  1  0  0  0
 32 70  1  0  0  0  0
 34 71  1  6  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  6  0  0  0
 38 76  1  0  0  0  0
 39 77  1  1  0  0  0
 40 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022381

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,20-,21+/m0/s1

> <INCHI_KEY>
IZZRXUHORVVNQL-LLEMLHBASA-N

> <FORMULA>
C21H38N2O17

> <MOLECULAR_WEIGHT>
590.532

> <EXACT_MASS>
590.217047772

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00944064868654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-10.850555908357347

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.170428329037655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9284417869785804

> <JCHEM_PKA_STRONGEST_BASIC>
8.740774875618685

> <JCHEM_POLAR_SURFACE_AREA>
334.80000000000007

> <JCHEM_REFRACTIVITY>
120.81340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-2-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -6.3695   -2.4630    0.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -1.1463    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4858   -1.3279   -0.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3181    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -0.7298    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1883   -0.4592   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2723    0.9323   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.1578   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.7335    0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.1533    1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.7817    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.1285    2.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9109    0.1934    3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    1.0339    4.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.6691    4.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.3366    1.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -0.2371   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.4715    1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4418    0.3366    2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.0875    0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9942    0.1785   -1.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.7239   -2.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4681    1.2056   -3.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0871   -4.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.8286   -1.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7674    2.3556   -1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767    1.0753    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7553    1.9186    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.4030    2.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8030    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.0142    2.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3328    1.3618    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -1.5190   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -1.1269   -1.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7709   -1.0374   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.1372   -3.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.1224   -1.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6368    1.2274   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973   -0.1515    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9903   -0.6966    0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227   -3.1529    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -2.8183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.8094    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -2.2702    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -1.8189    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.1670   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.7215   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.0571   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.1312   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    0.9259    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.1072    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.3481    5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.4115    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.1481   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.5297    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.3981    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.9477    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.7673   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.0125   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.4601   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    2.0422   -3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483   -0.5926   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    2.5916   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.6386   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5444   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931    2.0552    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.1121    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -2.2091    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.4059    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.8691    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -1.9437   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975   -0.8187   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -2.0418   -3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    0.6686   -4.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348    0.3055   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    2.0055   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.8010    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638   -0.6667    1.3471 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 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
 10 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39  2  1  0
 31  5  1  0
 27 20  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  1
  5 45  1  1
  6 46  1  6
  7 47  1  0
  7 48  1  0
  8 49  1  0
 10 50  1  6
 12 51  1  6
 15 52  1  0
 16 53  1  1
 17 54  1  0
 18 55  1  6
 19 56  1  0
 20 57  1  1
 21 58  1  0
 22 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  1
 26 64  1  0
 27 65  1  6
 28 66  1  0
 29 67  1  1
 30 68  1  0
 31 69  1  1
 32 70  1  0
 34 71  1  6
 35 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  6
 38 76  1  0
 39 77  1  1
 40 78  1  0
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  N   UNK     0      -6.370  -2.463   0.941  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.735  -1.146   0.765  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.486  -1.328  -0.030  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.552  -0.318   0.138  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.365  -0.730   0.689  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.188  -0.459  -0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.272   0.932  -0.828  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.524   1.158  -1.397  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.011  -0.734   0.347  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.241  -0.153   1.579  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.381  -0.782   2.101  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.445   0.129   2.255  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.911   0.193   3.627  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.759   1.034   4.007  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.458  -0.669   4.638  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.464  -0.337   1.219  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.775  -0.237  -0.030  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.707   0.472   1.183  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.442   0.337   2.345  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.630   0.088   0.045  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.994   0.179  -1.250  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.036   0.724  -2.135  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.468   1.206  -3.426  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.856   0.087  -4.039  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.575   1.829  -1.255  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.767   2.356  -1.742  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.777   1.075   0.051  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.755   1.919   1.146  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.868  -0.403   2.575  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.900  -1.803   2.770  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.198  -0.014   2.015  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.333   1.362   1.888  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.673  -1.519  -1.378  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.884  -1.127  -1.882  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.771  -1.037  -3.390  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.825  -0.137  -3.816  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.442   0.122  -1.273  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.637   1.227  -1.401  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.697  -0.152   0.191  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.990  -0.697   0.372  0.00  0.00           O+0
HETATM   41  H   UNK     0      -5.923  -3.153   0.296  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.281  -2.818   1.901  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.468  -0.809   1.780  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.993  -2.270   0.353  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.337  -1.819   0.917  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.309  -1.167  -1.090  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.027   1.722  -0.075  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.534   1.057  -1.646  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.691   2.131  -1.466  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.419   0.926   1.400  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.066   1.107   1.902  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.790  -0.348   5.321  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.672  -1.412   1.363  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.634  -1.148  -0.356  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.416   1.530   0.985  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.100  -0.398   2.302  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.016  -0.948   0.153  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.771  -0.767  -1.652  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.820  -0.013  -2.334  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.322   1.460  -4.092  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.767   2.042  -3.348  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.548  -0.593  -4.234  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.787   2.592  -1.112  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.291   2.639  -0.948  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.754   0.544  -0.060  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.693   2.055   1.428  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.604   0.112   3.508  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.028  -2.209   2.565  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.008  -0.406   2.680  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.819   1.869   2.553  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.625  -1.944  -1.677  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.798  -0.819  -3.809  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.503  -2.042  -3.751  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.274   0.669  -4.136  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.435   0.306  -1.736  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.089   2.006  -1.816  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.702   0.801   0.755  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.164  -0.667   1.347  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   39   43                                             
CONECT    3    2    4   33   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   31   45                                             
CONECT    6    5    7    9   46                                             
CONECT    7    6    8   47   48                                             
CONECT    8    7   49                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   29   50                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   16   51                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   52                                                       
CONECT   16   12   17   18   53                                             
CONECT   17   16   54                                                       
CONECT   18   16   19   20   55                                             
CONECT   19   18   56                                                       
CONECT   20   18   21   27   57                                             
CONECT   21   20   22   58                                                  
CONECT   22   21   23   25   59                                             
CONECT   23   22   24   60   61                                             
CONECT   24   23   62                                                       
CONECT   25   22   26   27   63                                             
CONECT   26   25   64                                                       
CONECT   27   25   28   20   65                                             
CONECT   28   27   66                                                       
CONECT   29   10   30   31   67                                             
CONECT   30   29   68                                                       
CONECT   31   29   32    5   69                                             
CONECT   32   31   70                                                       
CONECT   33    3   34                                                       
CONECT   34   33   35   37   71                                             
CONECT   35   34   36   72   73                                             
CONECT   36   35   74                                                       
CONECT   37   34   38   39   75                                             
CONECT   38   37   76                                                       
CONECT   39   37   40    2   77                                             
CONECT   40   39   78                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -6.3695   -2.4630    0.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349   -1.1463    0.7645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4858   -1.3279   -0.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3181    0.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -0.7298    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1883   -0.4592   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2723    0.9323   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.1578   -1.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.7335    0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.1533    1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3808   -0.7817    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    0.1285    2.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9109    0.1934    3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    1.0339    4.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.6691    4.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.3366    1.2187 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7752   -0.2371   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.4715    1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4418    0.3366    2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298    0.0875    0.0450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9942    0.1785   -1.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    0.7239   -2.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4681    1.2056   -3.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0871   -4.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    1.8286   -1.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7674    2.3556   -1.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767    1.0753    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7553    1.9186    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.4030    2.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8030    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -0.0142    2.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3328    1.3618    1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732   -1.5190   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836   -1.1269   -1.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7709   -1.0374   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.1372   -3.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.1224   -1.2730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6368    1.2274   -1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973   -0.1515    0.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9903   -0.6966    0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227   -3.1529    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -2.8183    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680   -0.8094    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -2.2702    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365   -1.8189    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.1670   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.7215   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    1.0571   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.1312   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    0.9259    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.1072    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.3481    5.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.4115    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.1481   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.5297    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1004   -0.3981    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156   -0.9477    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.7673   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.0125   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.4601   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    2.0422   -3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483   -0.5926   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    2.5916   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    2.6386   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5444   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6931    2.0552    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.1121    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -2.2091    2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -0.4059    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.8691    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6246   -1.9437   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7975   -0.8187   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -2.0418   -3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    0.6686   -4.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348    0.3055   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0887    2.0055   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    0.8010    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1638   -0.6667    1.3471 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
  6  9  1  0
  9 10  1  0
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 10 29  1  0
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  3 33  1  0
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  1 41  1  0
  1 42  1  0
  2 43  1  1
  3 44  1  1
  5 45  1  1
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 40 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-O-(4-O-(2-Amino-2-deoxy-beta-D-gulopyranosyl)-alpha-D-galactopyranosyl)-2,3,4-trihydroxy-4-(3,4-dihydroxy-5-hydroxymethylpyrrolidin-2-yl)butanoic acid	MeSH
(2R,3S,4S)-2-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoate	Generator

Chemical Formula

C₂₁H₃₈N₂O₁₇

Average Mass

590.5320 Da

Monoisotopic Mass

590.21705 Da

IUPAC Name

(2R,3S,4S)-2-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,4-dihydroxybutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H38N2O17/c22-7-11(29)10(28)5(2-25)37-20(7)39-17-6(3-26)38-21(16(34)15(17)33)40-18(19(35)36)14(32)13(31)8-12(30)9(27)4(1-24)23-8/h4-18,20-21,23-34H,1-3,22H2,(H,35,36)/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,20-,21+/m0/s1

InChI Key

IZZRXUHORVVNQL-LLEMLHBASA-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	7649859

Species Where Detected

Species Name	Source	Reference
Streptomyces NK11687	KNApSAcK Database	22123792

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	-2.8	ALOGPS
logP	-11	ChemAxon
logS	-0.48	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	334.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.81 m³·mol⁻¹	ChemAxon
Polarizability	55.01 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

NPA013132

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016547

Chemspider ID

9932835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11758134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsuchiya K, Kobayashi S, Harada T, Kurokawa T, Nakagawa T, Shimada N, Kobayashi K: Gualamycin, a novel acaricide produced by Streptomyces sp. NK11687. I. Taxonomy, production, isolation, and preliminary characterization. J Antibiot (Tokyo). 1995 Jul;48(7):626-9. doi: 10.7164/antibiotics.48.626. [PubMed:7649859 ]
Tatsuta K, Kitagawa M, Horiuchi T, Tsuchiya K, Shimada N: Syntheses and absolute structures of the disaccharide and aglycone of acaricidal gualamycin. J Antibiot (Tokyo). 1995 Jul;48(7):741-4. doi: 10.7164/antibiotics.48.741. [PubMed:7649880 ]
Tsuchiya K, Kobayashi S, Kurokawa T, Nakagawa T, Shimada N, Nakamura H, Iitaka Y, Kitagawa M, Tatsuta K: Gualamycin, a novel acaricide produced by Streptomyces sp. NK11687. II. Structural elucidation. J Antibiot (Tokyo). 1995 Jul;48(7):630-4. doi: 10.7164/antibiotics.48.630. [PubMed:7649860 ]

Showing NP-Card for Gualamycin (NP0022381)

MOL for NP0022381 (Gualamycin)

3D MOL for NP0022381 (Gualamycin)

3D SDF for NP0022381 (Gualamycin)

3D-SDF for NP0022381 (Gualamycin)

PDB for NP0022381 (Gualamycin)

3D PDB for NP0022381 (Gualamycin)

SMILES for NP0022381 (Gualamycin)

INCHI for NP0022381 (Gualamycin)

Structure for NP0022381 (Gualamycin)

3D Structure for NP0022381 (Gualamycin)