Showing NP-Card for ECO-0501 (NP0006668)

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Record Information
Version2.0
Created at2020-12-09 03:37:18 UTC
Updated at2021-07-15 16:55:27 UTC
NP-MRD IDNP0006668
Secondary Accession NumbersNone
Natural Product Identification
Common NameECO-0501
Provided ByNPAtlasNPAtlas Logo
Description ECO-0501 is found in Amycolatopsis and Amycolatopsis orientalis. ECO-0501 was first documented in 2006 (PMID: 17136886). Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1E,3E,5E,13E,19E,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006668 (ECO-0501)

  Mrv1652307012119063D          

128129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006668 (ECO-0501)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
  -11.6905    2.7279   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1753    2.4470   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2679    2.0811   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8778    1.9617   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078    1.6150   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006668 (ECO-0501)

  Mrv1652307012119063D          

128129  0  0  0  0            999 V2000
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    9.3612   -1.5962    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911   -0.6120    2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964   -0.4414    3.0259 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1718    0.9252    2.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1890    2.0096    3.0421 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7276    3.3202    2.7543 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9085    4.5057    3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416    3.4834    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797    3.3830    2.9944 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1932    3.7571    0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6068    2.5629   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3245    2.9515   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1097    2.2461   -0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4796    2.3231    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9479    2.0159    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1705    1.5911    2.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4122    2.1879    1.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.6788    3.1693    0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.6277    2.7184   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7315    2.6929   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4816    3.1826   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2588    1.8601   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8802    3.4944   -3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5209    1.8628    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5571    2.1551   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1466    1.4091    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081    1.7089   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757    0.9794    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.3047   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    0.5973    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.9007   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    0.2322    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.6903   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.9093    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.0127   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    0.8384    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.7679   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.8300    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -3.5001    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -4.0904    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587   -4.1195    4.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -5.7044    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -4.8496    3.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -3.0637    4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -3.1103    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -5.2227    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -2.0596   -3.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -0.2234   -3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -0.8512   -3.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -1.1091   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -2.0229   -2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -2.9532   -3.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.4496   -4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -2.3367   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    0.1979   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.8362   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.0702   -5.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.0646   -3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084   -0.6253   -5.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -1.9648   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    0.0948   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174   -2.7644   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048   -0.7128   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -3.6620   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7383   -2.4887   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688   -3.2046   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768   -2.8806    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -1.0992    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2128   -2.2468    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    0.0388    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3841   -1.1811    2.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -0.5345    4.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1270    1.0446    3.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4035    0.9476    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5207    5.4043    2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9487    3.1844    3.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    3.0307    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    4.6712    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.9127    1.2082    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006668

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N4O10/c1-30(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-31(2)29-34(5)41(59-45-40(55)38(53)39(54)42(60-45)44(57)58)32(3)24-18-10-8-7-9-11-19-25-33(4)43(56)49-37-35(51)26-27-36(37)52/h7-12,15-16,18-19,22,24-25,29-32,38-42,45,51,53-55H,13-14,17,20-21,23,26-28H2,1-6H3,(H3,47,48)(H,49,56)(H,57,58)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,33-25+,34-29+/t30-,31+,32-,38+,39+,40-,41+,42+,45-/m1/s1

> <INCHI_KEY>
JZUVOAOWVXOKMW-BRUGUNMHSA-N

> <FORMULA>
C46H68N4O10

> <MOLECULAR_WEIGHT>
837.068

> <EXACT_MASS>
836.493544406

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.71016688319853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1E,3E,5E,7E,9E,11R,12S,13E,19E,21R,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
3.792094293909218

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.098313965178265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2606202878952146

> <JCHEM_PKA_STRONGEST_BASIC>
12.03383656335267

> <JCHEM_POLAR_SURFACE_AREA>
235.96

> <JCHEM_REFRACTIVITY>
254.01570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1E,3E,5E,7E,9E,11R,12S,13E,19E,21R,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006668 (ECO-0501)

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
  -11.6905    2.7279   -3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1753    2.4470   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2679    2.0811   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8778    1.9617   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9078    1.6150   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342    1.5060   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    1.1822   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1517    1.1084   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    0.7920   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.7029   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    0.4158   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.3781   -0.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6020    1.3458   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.0168   -0.7451 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6221   -1.3308    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -2.3828    1.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8212   -1.9976    2.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006668 (ECO-0501)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.691   2.728  -3.264  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.175   2.447  -1.880  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.268   2.081  -1.004  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.878   1.962  -1.395  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.908   1.615  -0.569  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.534   1.506  -1.012  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.499   1.182  -0.272  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.152   1.108  -0.878  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.119   0.792  -0.114  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.777   0.703  -0.673  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.678   0.416  -0.034  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.420   0.378  -0.827  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.602   1.346  -0.234  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.244  -1.017  -0.745  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.622  -1.331   0.506  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.021  -2.383   1.136  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.821  -1.998   2.202  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.676  -3.111   2.375  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.954  -2.749   3.017  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.182  -1.570   3.359  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.884  -3.747   3.226  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.937  -4.195   3.167  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.212  -5.421   2.612  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.528  -3.914   3.052  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.932  -3.008   4.033  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.926  -3.451   1.652  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.965  -4.593   0.853  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.178  -1.112  -1.871  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.546  -1.075  -3.248  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.473  -1.158  -1.773  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.461  -1.261  -2.879  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.053  -1.957  -4.104  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.322  -0.044  -2.999  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.329   0.020  -4.053  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.464  -0.915  -4.090  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.420  -0.860  -2.966  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.718  -1.812  -2.115  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.705  -1.647  -1.020  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.707  -2.801  -1.214  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.160  -1.808   0.364  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.361  -1.596   1.270  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.391  -0.612   2.159  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.596  -0.441   3.026  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.172   0.925   2.736  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.189   2.010   3.042  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.728   3.320   2.754  0.00  0.00           N+0
HETATM   47  C   UNK     0       9.909   4.506   3.005  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.042   3.483   2.223  0.00  0.00           C+0
HETATM   49  N   UNK     0      13.080   3.383   2.994  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.193   3.757   0.849  0.00  0.00           N+0
HETATM   51  C   UNK     0     -13.607   2.563  -1.606  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.325   2.951  -2.572  0.00  0.00           O+0
HETATM   53  N   UNK     0     -14.110   2.246  -0.329  0.00  0.00           N+0
HETATM   54  C   UNK     0     -15.480   2.323   0.021  0.00  0.00           C+0
HETATM   55  C   UNK     0     -15.948   2.016   1.241  0.00  0.00           C+0
HETATM   56  O   UNK     0     -15.171   1.591   2.299  0.00  0.00           O+0
HETATM   57  C   UNK     0     -17.412   2.188   1.314  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.679   3.169   0.173  0.00  0.00           C+0
HETATM   59  C   UNK     0     -16.628   2.718  -0.779  0.00  0.00           C+0
HETATM   60  O   UNK     0     -16.732   2.693  -2.008  0.00  0.00           O+0
HETATM   61  H   UNK     0     -12.482   3.183  -3.887  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.259   1.860  -3.758  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.880   3.494  -3.155  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.521   1.863   0.008  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.557   2.155  -2.431  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.147   1.409   0.458  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.308   1.709  -2.072  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.676   0.979   0.769  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.001   1.305  -1.917  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.264   0.597   0.923  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.712   0.901  -1.748  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.737   0.232   1.017  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.624   0.690  -1.845  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.083   1.909   0.573  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.939   2.013  -1.036  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.477   0.838   0.185  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.602  -1.768  -1.058  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.692  -2.830   0.395  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.892  -3.500   1.352  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.503  -4.090   2.473  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.259  -4.120   4.240  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.143  -5.704   2.753  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.098  -4.850   3.250  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.343  -3.064   4.831  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.982  -3.110   1.753  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.610  -5.223   1.206  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.515  -2.060  -3.734  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.882  -0.223  -3.834  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.575  -0.851  -3.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.874  -1.109  -0.732  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.222  -2.023  -2.418  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.613  -2.953  -3.779  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.490  -1.450  -4.866  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.974  -2.337  -4.671  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.834   0.198  -2.018  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.628   0.836  -3.135  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.891   0.070  -5.094  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.791   1.065  -3.969  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.108  -0.625  -5.001  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.189  -1.965  -4.349  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.944   0.095  -2.827  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.217  -2.764  -2.215  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.305  -0.713  -1.122  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.395  -3.662  -0.553  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.738  -2.489  -1.008  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.669  -3.205  -2.238  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.877  -2.881   0.501  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.369  -1.099   0.599  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.213  -2.247   1.208  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.536   0.039   2.237  0.00  0.00           H+0
HETATM  111  H   UNK     0      11.384  -1.181   2.728  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.290  -0.535   4.071  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.127   1.045   3.276  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.403   0.948   1.641  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.849   1.949   4.109  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.281   1.904   2.414  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.029   4.475   2.309  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.550   4.419   4.053  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.521   5.404   2.867  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.949   3.184   3.992  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.945   3.031   0.156  0.00  0.00           H+0
HETATM  122  H   UNK     0      12.549   4.671   0.516  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.431   1.938   0.398  0.00  0.00           H+0
HETATM  124  H   UNK     0     -14.779   0.656   2.227  0.00  0.00           H+0
HETATM  125  H   UNK     0     -17.779   2.578   2.263  0.00  0.00           H+0
HETATM  126  H   UNK     0     -17.913   1.208   1.121  0.00  0.00           H+0
HETATM  127  H   UNK     0     -17.435   4.196   0.484  0.00  0.00           H+0
HETATM  128  H   UNK     0     -18.696   3.038  -0.213  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   51                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   65                                                  
CONECT    5    4    6   66                                                  
CONECT    6    5    7   67                                                  
CONECT    7    6    8   68                                                  
CONECT    8    7    9   69                                                  
CONECT    9    8   10   70                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   72                                                  
CONECT   12   11   13   14   73                                             
CONECT   13   12   74   75   76                                             
CONECT   14   12   15   28   77                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   26   78                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22   79                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   80                                                       
CONECT   22   18   23   24   81                                             
CONECT   23   22   82                                                       
CONECT   24   22   25   26   83                                             
CONECT   25   24   84                                                       
CONECT   26   24   27   16   85                                             
CONECT   27   26   86                                                       
CONECT   28   14   29   30                                                  
CONECT   29   28   87   88   89                                             
CONECT   30   28   31   90                                                  
CONECT   31   30   32   33   91                                             
CONECT   32   31   92   93   94                                             
CONECT   33   31   34   95   96                                             
CONECT   34   33   35   97   98                                             
CONECT   35   34   36   99  100                                             
CONECT   36   35   37  101                                                  
CONECT   37   36   38  102                                                  
CONECT   38   37   39   40  103                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38   41  107  108                                             
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44  111  112                                             
CONECT   44   43   45  113  114                                             
CONECT   45   44   46  115  116                                             
CONECT   46   45   47   48                                                  
CONECT   47   46  117  118  119                                             
CONECT   48   46   49   50                                                  
CONECT   49   48  120                                                       
CONECT   50   48  121  122                                                  
CONECT   51    2   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  123                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  124                                                       
CONECT   57   55   58  125  126                                             
CONECT   58   57   59  127  128                                             
CONECT   59   58   60   54                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   53                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  258    0
END
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3D PDB for NP0006668 (ECO-0501)

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SMILES for NP0006668 (ECO-0501)
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@]([H])(C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N(C(=N[H])N([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(=O)N([H])C2=C(O[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0006668 (ECO-0501)
InChI=1S/C46H68N4O10/c1-30(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-31(2)29-34(5)41(59-45-40(55)38(53)39(54)42(60-45)44(57)58)32(3)24-18-10-8-7-9-11-19-25-33(4)43(56)49-37-35(51)26-27-36(37)52/h7-12,15-16,18-19,22,24-25,29-32,38-42,45,51,53-55H,13-14,17,20-21,23,26-28H2,1-6H3,(H3,47,48)(H,49,56)(H,57,58)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,33-25+,34-29+/t30-,31+,32-,38+,39+,40-,41+,42+,45-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1E,3E,5E,13E,19E,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-C-hydroxycarbonimidoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylateGenerator
13-Hydroxy-2,12,14,16,22-pentamethyl-28-(N-methyl-guanidino)-octacosa-2,4,6,8,10,14,20,24-octaenoic acid (2-hydroxy-5-oxo-cyclopent-1-enyl)-amideMeSH
Chemical FormulaC46H68N4O10
Average Mass837.0680 Da
Monoisotopic Mass836.49354 Da
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1E,3E,5E,7E,9E,11R,12S,13E,19E,21R,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1E,3E,5E,7E,9E,11R,12S,13E,19E,21R,23E)-1-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]-1,11,13,15,21-pentamethyl-27-(N-methylcarbamimidamido)heptacosa-1,3,5,7,9,13,19,23-octaen-12-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C\C=C\CCCN(C)C(N)=N)\C=C\CCCC(C)\C=C(/C)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(C)\C=C\C=C\C=C\C=C\C=C(/C)C(=O)NC1=C(O)CCC1=O
InChI Identifier
InChI=1S/C46H68N4O10/c1-30(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-31(2)29-34(5)41(59-45-40(55)38(53)39(54)42(60-45)44(57)58)32(3)24-18-10-8-7-9-11-19-25-33(4)43(56)49-37-35(51)26-27-36(37)52/h7-12,15-16,18-19,22,24-25,29-32,38-42,45,51,53-55H,13-14,17,20-21,23,26-28H2,1-6H3,(H3,47,48)(H,49,56)(H,57,58)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,33-25+,34-29+/t30?,31?,32?,38-,39-,40+,41?,42-,45+/m0/s1
InChI KeyJZUVOAOWVXOKMW-BRUGUNMHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
AmycolatopsisNPAtlas
Amycolatopsis orientalisLOTUS Database
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
logP5.88ALOGPS
logP3.79ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)12.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area235.96 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity254.02 m³·mol⁻¹ChemAxon
Polarizability96.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA015568  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17267050  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16109661  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Banskota AH, Mcalpine JB, Sorensen D, Ibrahim A, Aouidate M, Piraee M, Alarco AM, Farnet CM, Zazopoulos E: Genomic analyses lead to novel secondary metabolites. Part 3. ECO-0501, a novel antibacterial of a new class. J Antibiot (Tokyo). 2006 Sep;59(9):533-42. doi: 10.1038/ja.2006.74. [PubMed:17136886  ]