Np mrd loader

Showing NP-Card for Liposidomycin-A-(I) (NP0023819)

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Record Information
Version2.0
Created at2021-01-06 08:51:36 UTC
Updated at2021-07-15 17:42:47 UTC
NP-MRD IDNP0023819
Secondary Accession NumbersNone
Natural Product Identification
Common NameLiposidomycin-A-(I)
Provided ByNPAtlasNPAtlas Logo
Description Liposidomycin-A-(I) is found in Streptomyces sp. SN-1061M. Based on a literature review very few articles have been published on Liposidomycin-A-(I).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023819 (Liposidomycin-A-(I))


  Mrv1652307042108213D          

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 66132  1  6  0  0  0
 67133  1  0  0  0  0
 67134  1  0  0  0  0
 67135  1  0  0  0  0
 68136  1  0  0  0  0
 68137  1  0  0  0  0
 71138  1  0  0  0  0
M  END
Download

3D MOL for NP0023819 (Liposidomycin-A-(I))

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   12.3730   -1.0690   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694   -2.1083   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158   -1.4264   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.3762   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8135   -3.4494   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -3.5946   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -4.6472    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -4.0569    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -2.7517    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -2.0184    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -1.1897    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.4559    3.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.3729    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    1.4863    2.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6352    2.3066    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.6011    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.7106    2.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.7545    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.1558    0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3105    0.7410   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.2460   -1.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    2.2262   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6547    0.3252    0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.5143   -4.9957   -0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -2.1408    0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0395   -1.8463    1.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.7884    3.3305   -1.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1213    3.4948   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2830    6.6125   -3.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    5.3599   -2.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402    4.2513   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8479    2.9360    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.7695   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0581    3.9815   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.6494   -2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896    4.2593   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565   -0.6067   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0023819 (Liposidomycin-A-(I))


  Mrv1652307042108213D          

138141  0  0  0  0            999 V2000
   12.3730   -1.0690   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694   -2.1083   -0.9187 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2158   -1.4264   -1.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2323   -2.3762   -2.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8135   -3.4494   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1465   -4.6472    0.2165 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5833   -1.1897    2.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0217   -0.4559    3.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8124    0.3729    3.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9392    1.4863    2.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6352    2.3066    2.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4631    1.6011    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[S](=O)(=O)O[H])[C@@]1([H])O[C@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)/b9-8+,12-11+/t24-,25+,26-,27-,32+,33+,34+,35+,36+,37-,38-,39+,41-,43-/m0/s1

> <INCHI_KEY>
YGUPVERFTPEGSN-MVKOLZDDSA-N

> <FORMULA>
C44H67N5O21S

> <MOLECULAR_WEIGHT>
1034.09

> <EXACT_MASS>
1033.404925371

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
103.62827357980399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,6S)-2-[(S)-{[(2S,3R,4R,5S)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2S,3R,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R,8E,11E)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-4.062389788624985

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6727056077752027

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7867675016643814

> <JCHEM_PKA_STRONGEST_BASIC>
9.001190232535

> <JCHEM_POLAR_SURFACE_AREA>
378.16

> <JCHEM_REFRACTIVITY>
242.15840000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6S)-2-[(S)-{[(2S,3R,4R,5S)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2S,3R,4R,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R,8E,11E)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023819 (Liposidomycin-A-(I))

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   12.3730   -1.0690   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694   -2.1083   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2158   -1.4264   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.3762   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8135   -3.4494   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -3.5946   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -4.6472    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -4.0569    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -2.7517    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -2.0184    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -1.1897    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.4559    3.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.3729    3.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    1.4863    2.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6352    2.3066    2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.6011    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.7106    2.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    0.7545    0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.1558    0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3105    0.7410   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.2460   -1.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    2.2262   -2.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.2251   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6547    0.3252    0.0210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6414   -0.5884   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777   -1.6767    0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6879   -2.7920   -0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -2.5955   -0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3441   -3.7755   -1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143   -4.9957   -0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163   -2.1408    0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9017   -3.0791    0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -1.8463    1.3556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0429   -2.8137    2.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2782   -2.3827    3.8649 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.7061   -1.9727    4.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677   -3.4634    4.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117   -1.0571    4.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    1.7292   -0.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8672    2.0126   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901    2.1447   -0.9013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7884    3.3305   -1.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1213    3.4948   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6835    4.6318   -2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8071    5.5645   -2.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2830    6.6125   -3.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    5.3599   -2.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402    4.2513   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    4.0489   -1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481    2.0680    0.5683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2377    3.1239    1.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595    2.1159    1.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8472    1.3101    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -1.1152   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -1.8664   -2.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.7746   -0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -3.2301   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.3112    0.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2690   -1.8048   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -2.3974   -1.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740   -1.6307   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    1.2212    0.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    2.0056    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.9360    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.7695   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    2.8175   -1.3903 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1697    4.1611   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561    2.8950   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    3.9815   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.6494   -2.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896    4.2593   -0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565   -0.6067   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -0.3111    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0126   -1.6205    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031   -2.8315   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345   -2.5976   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373   -0.9481   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226   -0.6311   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7658   -2.8379   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -1.7945   -2.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098   -4.0820   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291   -2.8926   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -5.2841   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327   -5.2390    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -4.6682    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607   -2.1509    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -2.7498    3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -1.2837    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -0.5192    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.9074    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -1.2253    4.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.1216    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.3270    2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.7278    4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.2763    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    3.1643    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    2.7804    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.4403    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.0293   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    1.5610   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    2.1692   -2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    1.8818   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    3.2400   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741    0.4772   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    0.1148    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -1.7441    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7107   -1.7599   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -3.8646   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365   -3.5074   -2.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8389   -5.7531   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108   -5.3214   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4291   -1.2368   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6824   -2.6721    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3225   -0.8929    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -1.3469    4.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    2.4527   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515    1.2821   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8063    2.7439   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507    4.7940   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7996    6.0901   -2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9498    1.1382    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1444    2.8019    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3704    4.7935    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023819 (Liposidomycin-A-(I))

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.373  -1.069  -0.288  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.469  -2.108  -0.919  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216  -1.426  -1.397  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.232  -2.376  -2.050  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.813  -3.449  -1.080  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.545  -3.595  -0.734  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.146  -4.647   0.217  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.517  -4.057   1.439  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.397  -2.752   1.518  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.806  -2.018   2.646  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.583  -1.190   2.240  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.022  -0.456   3.395  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.812   0.373   3.200  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.939   1.486   2.267  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.635   2.307   2.163  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.463   1.601   1.716  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.655   1.711   2.364  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.328   0.755   0.606  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.901   0.156   0.280  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.311   0.741  -1.084  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.646   1.246  -1.046  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.741   2.226  -2.143  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.675   0.225  -1.175  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.655   0.325   0.021  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.641  -0.588  -0.155  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.678  -1.677   0.691  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.688  -2.792  -0.213  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.923  -2.595  -0.862  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.344  -3.776  -1.668  0.00  0.00           C+0
HETATM   30  N   UNK     0      -7.514  -4.996  -0.943  0.00  0.00           N+0
HETATM   31  C   UNK     0      -7.916  -2.141   0.165  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.902  -3.079   0.447  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.040  -1.846   1.356  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.043  -2.814   2.308  0.00  0.00           O+0
HETATM   35  S   UNK     0      -7.278  -2.383   3.865  0.00  0.00           S+0
HETATM   36  O   UNK     0      -8.706  -1.973   4.076  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.968  -3.463   4.856  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.312  -1.057   4.293  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.202   1.729  -0.005  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.867   2.013  -1.184  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.190   2.145  -0.901  0.00  0.00           C+0
HETATM   42  N   UNK     0      -7.788   3.330  -1.498  0.00  0.00           N+0
HETATM   43  C   UNK     0      -9.121   3.495  -1.525  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.684   4.632  -2.079  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.807   5.564  -2.591  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.283   6.612  -3.103  0.00  0.00           O+0
HETATM   47  N   UNK     0      -7.462   5.360  -2.546  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.940   4.251  -2.004  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.677   4.049  -1.955  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.448   2.068   0.568  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.238   3.124   1.026  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.059   2.116   1.142  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.847   1.310   2.226  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.115  -1.115  -1.340  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.615  -1.866  -2.249  0.00  0.00           O+0
HETATM   56  N   UNK     0      -2.073  -1.775  -0.653  0.00  0.00           N+0
HETATM   57  C   UNK     0      -2.119  -3.230  -0.726  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.927  -1.311   0.124  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.269  -1.805  -0.622  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.218  -2.397  -1.723  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.574  -1.631  -0.116  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.400   1.221   0.979  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.401   2.006   0.410  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.848   2.936   1.105  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.923   1.770  -0.951  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.899   2.817  -1.390  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.170   4.161  -1.356  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.156   2.895  -0.591  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.058   3.982  -1.127  0.00  0.00           C+0
HETATM   70  O   UNK     0       7.669   4.649  -2.110  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.290   4.259  -0.570  0.00  0.00           O+0
HETATM   72  H   UNK     0      12.957  -0.607  -1.089  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.737  -0.311   0.237  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.013  -1.621   0.463  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.203  -2.832  -0.135  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.034  -2.598  -1.746  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.737  -0.948  -0.523  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.423  -0.631  -2.139  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.766  -2.838  -2.918  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.393  -1.795  -2.429  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.610  -4.082  -0.694  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.829  -2.893  -1.196  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.379  -5.284  -0.313  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.033  -5.239   0.490  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.168  -4.668   2.238  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.761  -2.151   0.689  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.520  -2.750   3.429  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.563  -1.284   3.003  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.840  -0.519   1.412  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.840  -1.907   1.837  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.784  -1.225   4.206  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.863   0.122   3.881  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.021  -0.327   2.787  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.459   0.728   4.217  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.635   2.276   2.710  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.940   3.164   1.488  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.424   2.780   3.148  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.706   0.440   0.992  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.242  -0.029  -1.892  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.624   1.561  -1.389  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.835   2.169  -2.812  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.579   1.882  -2.797  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.881   3.240  -1.770  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.274   0.477  -2.069  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.015   0.115   0.916  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.899  -1.744   1.435  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.711  -1.760  -1.591  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.647  -3.865  -2.530  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.336  -3.507  -2.131  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.839  -5.753  -1.179  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.511  -5.321  -0.965  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.429  -1.237  -0.236  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.682  -2.672   0.871  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.322  -0.893   1.795  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.500  -1.347   4.792  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.310   2.453  -0.016  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.752   1.282  -1.374  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.806   2.744  -1.119  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.751   4.794  -2.116  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.800   6.090  -2.945  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.950   1.138   0.862  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.144   2.802   1.175  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.850   3.205   1.408  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.027   1.611   2.696  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.826  -3.589  -1.755  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.118  -3.631  -0.469  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.380  -3.693  -0.024  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.961  -1.804   1.129  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.906  -2.309   0.568  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.420   0.752  -0.948  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.045   1.765  -1.632  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.161   2.559  -2.451  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.722   4.873  -0.700  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.130   4.555  -2.394  0.00  0.00           H+0
HETATM  135  H   UNK     0       4.122   4.048  -1.014  0.00  0.00           H+0
HETATM  136  H   UNK     0       7.032   3.139   0.475  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.696   1.911  -0.664  0.00  0.00           H+0
HETATM  138  H   UNK     0       9.370   4.793   0.276  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5   79   80                                             
CONECT    5    4    6   81                                                  
CONECT    6    5    7   82                                                  
CONECT    7    6    8   83   84                                             
CONECT    8    7    9   85                                                  
CONECT    9    8   10   86                                                  
CONECT   10    9   11   87   88                                             
CONECT   11   10   12   89   90                                             
CONECT   12   11   13   91   92                                             
CONECT   13   12   14   93   94                                             
CONECT   14   13   15   62   95                                             
CONECT   15   14   16   96   97                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   58   98                                             
CONECT   20   19   21   99  100                                             
CONECT   21   20   22   23                                                  
CONECT   22   21  101  102  103                                             
CONECT   23   21   24   54  104                                             
CONECT   24   23   25   39  105                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   33  106                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   31  107                                             
CONECT   29   28   30  108  109                                             
CONECT   30   29  110  111                                                  
CONECT   31   28   32   33  112                                             
CONECT   32   31  113                                                       
CONECT   33   31   34   26  114                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35  115                                                       
CONECT   39   24   40   52  116                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   50  117                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  118                                                  
CONECT   44   43   45  119                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  120                                                  
CONECT   48   47   49   42                                                  
CONECT   49   48                                                            
CONECT   50   41   51   52  121                                             
CONECT   51   50  122                                                       
CONECT   52   50   53   39  123                                             
CONECT   53   52  124                                                       
CONECT   54   23   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56  125  126  127                                             
CONECT   58   56   59   19  128                                             
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59  129                                                       
CONECT   62   14   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66  130  131                                             
CONECT   66   65   67   68  132                                             
CONECT   67   66  133  134  135                                             
CONECT   68   66   69  136  137                                             
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69  138                                                       
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    7                                                            
CONECT   85    8                                                            
CONECT   86    9                                                            
CONECT   87   10                                                            
CONECT   88   10                                                            
CONECT   89   11                                                            
CONECT   90   11                                                            
CONECT   91   12                                                            
CONECT   92   12                                                            
CONECT   93   13                                                            
CONECT   94   13                                                            
CONECT   95   14                                                            
CONECT   96   15                                                            
CONECT   97   15                                                            
CONECT   98   19                                                            
CONECT   99   20                                                            
CONECT  100   20                                                            
CONECT  101   22                                                            
CONECT  102   22                                                            
CONECT  103   22                                                            
CONECT  104   23                                                            
CONECT  105   24                                                            
CONECT  106   26                                                            
CONECT  107   28                                                            
CONECT  108   29                                                            
CONECT  109   29                                                            
CONECT  110   30                                                            
CONECT  111   30                                                            
CONECT  112   31                                                            
CONECT  113   32                                                            
CONECT  114   33                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   41                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   47                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   61                                                            
CONECT  130   65                                                            
CONECT  131   65                                                            
CONECT  132   66                                                            
CONECT  133   67                                                            
CONECT  134   67                                                            
CONECT  135   67                                                            
CONECT  136   68                                                            
CONECT  137   68                                                            
CONECT  138   71                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  282    0
END
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3D PDB for NP0023819 (Liposidomycin-A-(I))

Download
SMILES for NP0023819 (Liposidomycin-A-(I))
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[S](=O)(=O)O[H])[C@@]1([H])O[C@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0023819 (Liposidomycin-A-(I))
InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)/b9-8+,12-11+/t24-,25+,26-,27-,32+,33+,34+,35+,36+,37-,38-,39+,41-,43-/m0/s1
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Synonyms
ValueSource
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-{[(8E,11E)-3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylateGenerator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-{[(8E,11E)-3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylateGenerator
2-({[5-(aminomethyl)-4-hydroxy-3-(sulphooxy)oxolan-2-yl]oxy}[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-{[(8E,11E)-3-[(4-carboxy-3-methylbutanoyl)oxy]hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acidGenerator
Chemical FormulaC44H67N5O21S
Average Mass1034.0900 Da
Monoisotopic Mass1033.40493 Da
IUPAC Name(2R,5R,6S)-2-[(S)-{[(2S,3R,4R,5S)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2S,3R,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R,8E,11E)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
Traditional Name(2R,5R,6S)-2-[(S)-{[(2S,3R,4R,5S)-5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[(2S,3R,4R,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-{[(3R,8E,11E)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}hexadeca-8,11-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCC\C=C\C\C=C\CCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(O)(=O)=O)C2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O
InChI Identifier
InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)/b9-8+,12-11+
InChI KeyYGUPVERFTPEGSN-MVKOLZDDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. SN-1061MNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.6ALOGPS
logP-4.1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area378.16 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity242.16 m³·mol⁻¹ChemAxon
Polarizability103.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018461  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444391  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588233  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References