Np mrd loader

Showing NP-Card for Aeruginosin 850 (NP0014318)

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Record Information
Version2.0
Created at2021-01-05 23:31:18 UTC
Updated at2021-07-15 17:16:58 UTC
NP-MRD IDNP0014318
Secondary Accession NumbersNone
Natural Product Identification
Common NameAeruginosin 850
Provided ByNPAtlasNPAtlas Logo
Description Aeruginosin 850 is found in Unknown sp. Based on a literature review very few articles have been published on N-(4-carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl)-5-(hexanoyloxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014318 (Aeruginosin 850)


  Mrv1652307042107013D          

126129  0  0  0  0            999 V2000
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    2.4214   -4.3459   -2.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0014318 (Aeruginosin 850)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
    0.3896   -5.3701    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -5.9367    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.9739    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -5.5070    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -5.6552    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -4.4154    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -4.5055    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -3.1297    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.9649    0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4788   -0.0741    2.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7667   -5.4350   -2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5779   -5.3974   -3.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.7106    0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2956    4.0838    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014318 (Aeruginosin 850)


  Mrv1652307042107013D          

126129  0  0  0  0            999 V2000
    0.3896   -5.3701    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -5.9367    2.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5302   -4.9739    1.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1892   -5.5070    0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2943   -5.6552    0.2467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0505   -4.4154    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -4.5055    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -3.1297    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.9649    0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0903   -1.4099    1.9662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4788   -0.0741    2.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0123   -0.0442    2.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5774    0.9763    1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3657    0.1617    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.1054   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.3346    0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.1226   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9668   -2.4557   -0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0753   -3.0727   -1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6422   -4.4368   -1.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4214   -4.3459   -2.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -5.4350   -2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -6.7141   -2.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -5.3974   -3.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.7106    0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    3.0207    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    3.3611    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    4.0838    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458    4.0014    0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4372    3.2299   -0.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9574    3.2855   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    4.0309   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    5.3923    0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    6.5038    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684    6.4602   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    7.7574    0.6945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7467    7.5799    2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    8.9109    0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4212    8.5788    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    7.9409   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    7.6395    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    7.9976    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2621    7.6751    1.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    8.6399    2.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    8.9294    2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.8516    0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2428    0.3454   -0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4379   -1.1001   -0.5475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6100   -1.5595   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.8891   -2.7035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1839   -3.2069   -3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -3.6433   -3.9996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1884   -4.3708   -3.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2081   -4.8639   -3.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -2.5435   -4.7444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3684   -3.0608   -5.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890   -1.4860   -5.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9009   -1.9278   -6.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -0.9417   -3.8744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6879    0.2641   -3.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -6.1195    4.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.1290    4.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -4.4125    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -6.0407    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236   -6.9238    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.0063    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -4.9023    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -6.4797    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -4.8597   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -6.0257   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -6.4889    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -2.4128    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -1.4271    2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -2.1240    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.3521    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.3438    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -1.0310    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    1.6161    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.0895    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -1.3107    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201   -0.5891   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -3.1696    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.3674   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -3.1301   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -2.4202   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -5.1503   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168   -4.8582   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -7.4515   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -6.9308   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -6.0059   -3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -4.7699   -4.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    4.3626   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    3.6940    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    5.0766    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.2462   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    2.6248   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    4.3343   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.9482    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    3.9205   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    5.0928   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    3.6647   -2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    5.4585    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    8.0493    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    6.9361    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    9.0981   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    9.8030    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    7.6682   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    7.1367   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    6.7741    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    8.8821    3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    9.4363    2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)/t24-,26+,27+,28+,29+,30+,31-,32+,34+,35+,36-,40-/m1/s1

> <INCHI_KEY>
RNJJAHMIEZTNON-UHFFFAOYSA-N

> <FORMULA>
C41H66N6O13

> <MOLECULAR_WEIGHT>
851.008

> <EXACT_MASS>
850.468786209

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.43494408698236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indol-5-yl hexanoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.8818461021306401

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.94138339369403

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493796146439276

> <JCHEM_PKA_STRONGEST_BASIC>
11.192327347234473

> <JCHEM_POLAR_SURFACE_AREA>
309.04999999999995

> <JCHEM_REFRACTIVITY>
215.19299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroindol-5-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014318 (Aeruginosin 850)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
    0.3896   -5.3701    4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -5.9367    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.9739    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -5.5070    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -5.6552    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -4.4154    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -4.5055    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -3.1297    0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.9649    0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0903   -1.4099    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.0741    2.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0123   -0.0442    2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    0.9763    1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3657    0.1617    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.1054   -0.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.3346    0.7114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.1226   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668   -2.4557   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -3.0727   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -4.4368   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -4.3459   -2.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -5.4350   -2.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -6.7141   -2.5791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -5.3974   -3.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    1.7106    0.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    3.0207    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    3.3611    0.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    4.0838    0.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458    4.0014    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014318 (Aeruginosin 850)

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       0.390  -5.370   4.178  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.030  -5.937   2.828  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.530  -4.974   1.756  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.189  -5.507   0.371  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.294  -5.655   0.247  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.050  -4.415   0.415  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.324  -4.505   0.535  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.554  -3.130   0.461  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.404  -1.965   0.641  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.090  -1.410   1.966  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.479  -0.074   2.080  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.012  -0.044   2.323  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.577   0.976   1.300  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.366   0.162   0.379  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.907  -0.105  -0.731  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.650  -0.335   0.711  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.488  -1.123  -0.111  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.967  -2.456  -0.544  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.075  -3.073  -1.410  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.642  -4.437  -1.875  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.421  -4.346  -2.663  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.767  -5.435  -2.985  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.226  -6.714  -2.579  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.578  -5.397  -3.744  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.528   1.711   0.849  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.632   3.021   0.398  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.875   3.361   0.089  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.296   4.084   0.202  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.746   4.001   0.181  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.437   3.230  -0.872  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.957   3.285  -0.645  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.275   4.031  -2.205  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.099   5.392   0.750  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.506   6.504   0.010  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.568   6.460  -1.241  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.873   7.757   0.695  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.747   7.580   2.094  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.036   8.911   0.338  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.421   8.579   0.739  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.236   7.941  -0.158  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.533   7.640   0.230  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.949   7.998   1.509  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.262   7.675   1.856  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.132   8.640   2.415  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.838   8.929   2.001  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.762   0.852   0.973  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.243   0.345  -0.303  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.438  -1.100  -0.548  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.610  -1.560  -1.596  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.369  -1.889  -2.704  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.184  -3.207  -3.113  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.134  -3.643  -4.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.188  -4.371  -3.166  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.208  -4.864  -3.954  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.813  -2.543  -4.744  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.368  -3.061  -5.905  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.789  -1.486  -5.085  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.901  -1.928  -6.067  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.070  -0.942  -3.874  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.688   0.264  -3.540  0.00  0.00           O+0
HETATM   61  H   UNK     0       0.266  -6.120   4.990  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.487  -5.129   4.161  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.114  -4.412   4.410  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.076  -6.041   2.809  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.524  -6.924   2.751  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.015  -4.006   1.934  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.626  -4.902   1.907  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.716  -6.480   0.284  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.540  -4.860  -0.425  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.487  -6.026  -0.794  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.632  -6.489   0.910  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.462  -2.413   0.742  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.021  -1.427   2.597  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.374  -2.124   2.502  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.896   0.352   3.069  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.301   0.344   3.319  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.463  -1.031   2.219  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.345   1.616   1.844  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.017  -0.090   1.672  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.468  -1.311   0.419  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.820  -0.589  -1.049  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.844  -3.170   0.302  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.090  -2.367  -1.199  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.016  -3.130  -0.841  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.160  -2.420  -2.305  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.506  -5.150  -1.025  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.417  -4.858  -2.570  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.376  -7.452  -3.288  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.415  -6.931  -1.583  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.216  -6.006  -3.485  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.481  -4.770  -4.562  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.066   4.363  -0.980  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.176   3.694   1.184  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.138   5.077   0.109  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.148   2.246  -1.128  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.472   2.625  -1.367  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.318   4.334  -0.704  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.116   2.948   0.398  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.155   3.921  -2.836  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.094   5.093  -1.994  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.395   3.665  -2.754  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.058   5.458   1.788  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.940   8.049   0.536  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.409   6.936   2.400  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.015   9.098  -0.760  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.321   9.803   0.858  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.896   7.668  -1.154  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.183   7.137  -0.470  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.461   6.774   2.289  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.527   8.882   3.381  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.200   9.436   2.719  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.578   1.564   1.366  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.243   0.863  -0.527  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.598   0.823  -1.112  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.482  -1.176  -1.018  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.458  -1.753  -2.543  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.671  -4.361  -4.710  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.680  -5.170  -2.559  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.603  -3.659  -2.421  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.951  -4.203  -4.057  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.650  -2.133  -4.151  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.195  -2.436  -6.667  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.352  -0.654  -5.554  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.548  -1.139  -6.549  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.981  -0.830  -4.025  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.120   1.017  -3.852  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   70   71                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   48   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   46   75                                             
CONECT   12   11   13   76   77                                             
CONECT   13   12   14   25   78                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   79                                                  
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   82   83                                             
CONECT   19   18   20   84   85                                             
CONECT   20   19   21   86   87                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   88   89                                                  
CONECT   24   22   90   91                                                  
CONECT   25   13   26   46                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   92                                             
CONECT   29   28   30   93   94                                             
CONECT   30   29   31   32   95                                             
CONECT   31   30   96   97   98                                             
CONECT   32   30   99  100  101                                             
CONECT   33   28   34  102                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38  103                                             
CONECT   37   36  104                                                       
CONECT   38   36   39  105  106                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41  107                                                  
CONECT   41   40   42  108                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  109                                                       
CONECT   44   42   45  110                                                  
CONECT   45   44   39  111                                                  
CONECT   46   25   47   11  112                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49    9  115                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   59  116                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   55  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53  120                                                       
CONECT   55   52   56   57  121                                             
CONECT   56   55  122                                                       
CONECT   57   55   58   59  123                                             
CONECT   58   57  124                                                       
CONECT   59   57   60   50  125                                             
CONECT   60   59  126                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   50                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  258    0
END
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3D PDB for NP0014318 (Aeruginosin 850)

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SMILES for NP0014318 (Aeruginosin 850)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0014318 (Aeruginosin 850)
InChI=1S/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)/t24-,26+,27+,28+,29+,30+,31-,32+,34+,35+,36-,40-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-(4-Carbamimidamidobutyl)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-methylpentanoyl)-5-(hexanoyloxy)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidateGenerator
Chemical FormulaC41H66N6O13
Average Mass851.0080 Da
Monoisotopic Mass850.46879 Da
IUPAC Name(2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-1H-indol-5-yl hexanoate
Traditional Name(2S,3aR,5S,6R,7aS)-2-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-1-{2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoyl}-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroindol-5-yl hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OC1CC2CC(N(C2CC1OC1OC(CO)C(O)C(O)C1O)C(=O)C(CC(C)C)NC(=O)C(O)CC1=CC=C(O)C=C1)C(=O)NCCCCN=C(N)N
InChI Identifier
InChI=1S/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)
InChI KeyRNJJAHMIEZTNON-UHFFFAOYSA-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
Unknown sp.NPAtlas
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
logP0.46ALOGPS
logP-0.88ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)11.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area309.05 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity215.19 m³·mol⁻¹ChemAxon
Polarizability88.43 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028771  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684797  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References