NP-MRD: Showing NP-Card for Coralmycin E (NP0019495)

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Record Information

Version

2.0

Created at

2021-01-06 04:59:37 UTC

Updated at

2021-07-15 17:31:07 UTC

NP-MRD ID

NP0019495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coralmycin E

Provided By

NPAtlas

Description

Coralmycin E is found in Corallococcus and Corallococcus coralloides. Based on a literature review very few articles have been published on Coralmycin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107483D          

 98101  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107483D          

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  1 59  1  0  0  0  0
  3 60  1  6  0  0  0
  5 61  1  0  0  0  0
  5 62  1  0  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  0  0  0  0
 20 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 27 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 41 80  1  0  0  0  0
 42 81  1  0  0  0  0
 45 82  1  6  0  0  0
 46 83  1  0  0  0  0
 46 84  1  0  0  0  0
 46 85  1  0  0  0  0
 47 86  1  0  0  0  0
 47 87  1  0  0  0  0
 47 88  1  0  0  0  0
 49 89  1  0  0  0  0
 52 90  1  6  0  0  0
 53 91  1  0  0  0  0
 53 92  1  0  0  0  0
 53 93  1  0  0  0  0
 54 94  1  0  0  0  0
 54 95  1  0  0  0  0
 54 96  1  0  0  0  0
 55 97  1  0  0  0  0
 56 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C([H])C([H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])[H])C([H])=C4[H])[C@@]([H])(OC([H])([H])[H])C(=O)N([H])[H])C([H])=C3[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C2O[H])C(OC([H])(C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N6O11/c1-19(2)55-29-18-23(39(52)53)10-16-27(29)43-37(50)26-15-17-28(32(31(26)46)56-20(3)4)44-35(48)22-8-13-25(14-9-22)42-38(51)30(33(54-5)34(41)47)45-36(49)21-6-11-24(40)12-7-21/h6-20,30,33,46H,40H2,1-5H3,(H2,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)(H,52,53)/t30-,33+/m0/s1

> <INCHI_KEY>
LAOBDMPGTQWUAL-BZKUTMRRSA-N

> <FORMULA>
C39H42N6O11

> <MOLECULAR_WEIGHT>
770.796

> <EXACT_MASS>
770.291156196

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
82.38231600679472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{4-[(2S,3R)-2-[(4-aminophenyl)formamido]-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)benzamido)-3-(propan-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.5605708923565875

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.111671089215546

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.008049318597811

> <JCHEM_PKA_STRONGEST_BASIC>
3.095885238273277

> <JCHEM_POLAR_SURFACE_AREA>
270.72999999999996

> <JCHEM_REFRACTIVITY>
209.10159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{4-[(2S,3R)-2-[(4-aminophenyl)formamido]-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-isopropoxybenzamido)-3-isopropoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -9.0480    2.4193   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    1.5748   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984    0.2822   -1.9694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0668   -0.1661   -3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4440   -1.4123   -3.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053    0.6504   -4.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626   -0.6453   -0.8934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5371   -0.3162    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -1.3294    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -2.5018    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7258   -1.0681    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1051    0.1773    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6614    0.3479    4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8575   -0.7221    5.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4234   -0.5243    6.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -1.9628    4.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9281   -2.1434    3.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -0.6576   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -0.3702    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -1.0060   -1.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.0622   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -0.3196   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.5383   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.4825   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -1.7795   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.9785   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.7993   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.9643   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -2.2117   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -2.4101    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.3081    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -1.5825    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -2.8129    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.6602    0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -0.9864    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1382   -2.1523    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046   -2.4276    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4541   -1.5140    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8651   -1.7806    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -2.8845    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.8435    1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -0.3267    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111   -0.0387    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    1.1313   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    2.1682   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0659    2.8075   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    3.3055   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.0827    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.0437    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.1322   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.4143   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    2.0703   -1.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0547    2.1961   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    3.4531   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.2383   -2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -2.0336   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6997    2.0984   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409    2.5532   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7144    3.4616   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5512    0.3286   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -2.2282   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3796   -1.5778   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2659   -1.6767   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    0.6772    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9561    1.0077    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595    1.3278    4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816   -1.3167    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3958    0.4035    6.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6278   -2.8171    5.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6169   -3.1196    3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -1.2292   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4410   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.0906    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.1401   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -3.0881   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -3.4027    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    0.3758    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396   -2.9361    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603   -3.3673    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727   -0.4637    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8316    0.3837    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700    1.8250   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0575    2.6516    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201    3.9241   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221    2.4901   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    3.5519   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327    3.1022   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235    4.2259   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    1.9572    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.4929   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    2.4926   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.2566   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    3.0203   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    4.1269   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    3.8894   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    3.5321   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.9979   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.5986   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  2  0
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 20 21  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
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 39 40  2  0
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 38 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 31 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 24 55  1  0
 55 56  2  0
 17 11  1  0
 56 21  1  0
 50 28  1  0
 43 35  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  6
  5 61  1  0
  5 62  1  0
  7 63  1  6
  8 64  1  0
 12 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 17 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 27 74  1  0
 29 75  1  0
 30 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 41 80  1  0
 42 81  1  0
 45 82  1  6
 46 83  1  0
 46 84  1  0
 46 85  1  0
 47 86  1  0
 47 87  1  0
 47 88  1  0
 49 89  1  0
 52 90  1  6
 53 91  1  0
 53 92  1  0
 53 93  1  0
 54 94  1  0
 54 95  1  0
 54 96  1  0
 55 97  1  0
 56 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.048   2.419  -1.539  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.963   1.575  -1.701  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.398   0.282  -1.969  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.067  -0.166  -3.337  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.444  -1.412  -3.842  0.00  0.00           N+0
HETATM    6  O   UNK     0      -7.405   0.650  -4.070  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.963  -0.645  -0.893  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.537  -0.316   0.402  0.00  0.00           N+0
HETATM    9  C   UNK     0      -9.131  -1.329   1.195  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.141  -2.502   0.748  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.726  -1.068   2.501  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.105   0.177   2.949  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.661   0.348   4.216  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.857  -0.722   5.083  0.00  0.00           C+0
HETATM   15  N   UNK     0     -11.423  -0.524   6.372  0.00  0.00           N+0
HETATM   16  C   UNK     0     -10.476  -1.963   4.631  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.928  -2.143   3.384  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.478  -0.658  -0.674  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.025  -0.370   0.428  0.00  0.00           O+0
HETATM   20  N   UNK     0      -5.592  -1.006  -1.720  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.191  -1.062  -1.545  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.531  -0.320  -0.628  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.139  -0.538  -0.433  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.490  -1.482  -1.161  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.084  -1.780  -0.965  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.318  -2.978  -1.253  0.00  0.00           O+0
HETATM   27  N   UNK     0       0.797  -0.799  -0.484  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.187  -0.964  -0.235  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.730  -2.212  -0.019  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.049  -2.410   0.295  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.936  -1.308   0.414  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.333  -1.583   0.649  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.627  -2.813   0.863  0.00  0.00           O+0
HETATM   34  N   UNK     0       7.388  -0.660   0.662  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.755  -0.986   0.891  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.138  -2.152   1.448  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.505  -2.428   1.615  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.454  -1.514   1.215  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.865  -1.781   1.393  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.213  -2.885   1.895  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.796  -0.844   1.023  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.041  -0.327   0.649  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.711  -0.039   0.478  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.307   1.131  -0.086  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.868   2.168  -0.750  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.066   2.808  -0.012  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.945   3.305  -1.080  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.363  -0.083   0.195  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.204   1.044   0.312  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.040   0.132  -0.122  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.557   1.414  -0.329  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.530   2.070  -1.567  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.055   2.196  -1.995  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.087   3.453  -1.593  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.198  -2.238  -2.110  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.535  -2.034  -2.305  0.00  0.00           C+0
HETATM   57  H   UNK     0      -9.700   2.098  -0.728  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.641   2.553  -2.484  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.714   3.462  -1.260  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.551   0.329  -1.956  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.807  -2.228  -3.802  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.380  -1.578  -4.280  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.266  -1.677  -1.148  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.502   0.677   0.747  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.956   1.008   2.296  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.960   1.328   4.567  0.00  0.00           H+0
HETATM   67  H   UNK     0     -11.882  -1.317   6.847  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.396   0.404   6.857  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.628  -2.817   5.307  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.617  -3.120   3.025  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.980  -1.229  -2.655  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.028   0.441  -0.051  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.683   0.091   0.311  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.410   0.140  -0.260  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.086  -3.088  -0.084  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.446  -3.403   0.461  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.212   0.376   0.496  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.440  -2.936   1.824  0.00  0.00           H+0
HETATM   79  H   UNK     0      10.760  -3.367   2.074  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.873  -0.464   0.108  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.832   0.384   0.344  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.370   1.825  -1.726  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.057   2.652   1.056  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.020   3.924  -0.186  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.022   2.490  -0.530  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.347   3.552  -0.166  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.233   3.102  -1.898  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.524   4.226  -1.395  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.793   1.957   0.109  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.009   1.493  -2.388  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.446   2.493  -1.116  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.707   1.257  -2.421  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.939   3.020  -2.750  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.360   4.127  -2.097  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.230   3.889  -0.580  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.007   3.532  -2.227  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.691  -2.998  -2.705  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.070  -2.599  -3.027  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   60                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   61   62                                                  
CONECT    6    4                                                            
CONECT    7    3    8   18   63                                             
CONECT    8    7    9   64                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   67   68                                                  
CONECT   16   14   17   69                                                  
CONECT   17   16   11   70                                                  
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   71                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   74                                                  
CONECT   28   27   29   50                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   76                                                  
CONECT   31   30   32   48                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   77                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   78                                                  
CONECT   37   36   38   79                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   80                                                       
CONECT   42   38   43   81                                                  
CONECT   43   42   44   35                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   82                                             
CONECT   46   45   83   84   85                                             
CONECT   47   45   86   87   88                                             
CONECT   48   31   49   50                                                  
CONECT   49   48   89                                                       
CONECT   50   48   51   28                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54   90                                             
CONECT   53   52   91   92   93                                             
CONECT   54   52   94   95   96                                             
CONECT   55   24   56   97                                                  
CONECT   56   55   21   98                                                  
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   45                                                            
CONECT   83   46                                                            
CONECT   84   46                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   47                                                            
CONECT   88   47                                                            
CONECT   89   49                                                            
CONECT   90   52                                                            
CONECT   91   53                                                            
CONECT   92   53                                                            
CONECT   93   53                                                            
CONECT   94   54                                                            
CONECT   95   54                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  202    0
END

RDKit          3D

98101  0  0  0  0  0  0  0  0999 V2000
   -9.0480    2.4193   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9633    1.5748   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984    0.2822   -1.9694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0668   -0.1661   -3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4440   -1.4123   -3.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053    0.6504   -4.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626   -0.6453   -0.8934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5371   -0.3162    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1309   -1.3294    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -2.5018    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7258   -1.0681    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1051    0.1773    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6614    0.3479    4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8575   -0.7221    5.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4234   -0.5243    6.3718 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -1.9628    4.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9281   -2.1434    3.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -0.6576   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252   -0.3702    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -1.0060   -1.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.0622   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -0.3196   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -0.5383   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.4825   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -1.7795   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -2.9785   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.7993   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -0.9643   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -2.2117   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -2.4101    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.3081    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326   -1.5825    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -2.8129    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -0.6602    0.6622 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7551   -0.9864    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1382   -2.1523    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046   -2.4276    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4541   -1.5140    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8651   -1.7806    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134   -2.8845    1.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.8435    1.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409   -0.3267    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111   -0.0387    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    1.1313   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    2.1682   -0.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0659    2.8075   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9454    3.3055   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.0827    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    1.0437    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.1322   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.4143   -0.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    2.0703   -1.5675 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0547    2.1961   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    3.4531   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.2383   -2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -2.0336   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6997    2.0984   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409    2.5532   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7144    3.4616   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5512    0.3286   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8070   -2.2282   -3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3796   -1.5778   -4.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2659   -1.6767   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016    0.6772    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9561    1.0077    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9595    1.3278    4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8816   -1.3167    6.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3958    0.4035    6.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6278   -2.8171    5.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6169   -3.1196    3.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -1.2292   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4410   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    0.0906    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    0.1401   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -3.0881   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -3.4027    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    0.3758    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396   -2.9361    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7603   -3.3673    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727   -0.4637    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8316    0.3837    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3700    1.8250   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0575    2.6516    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201    3.9241   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221    2.4901   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    3.5519   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327    3.1022   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235    4.2259   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    1.9572    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.4929   -2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    2.4926   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.2566   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    3.0203   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    4.1269   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    3.8894   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    3.5321   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -2.9979   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -2.5986   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 56 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{[(4-{4-[(2S,3R)-2-[(4-aminophenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)phenyl)(hydroxy)methylidene]amino}-3-(propan-2-yloxy)benzoate	Generator

Chemical Formula

C₃₉H₄₂N₆O₁₁

Average Mass

770.7960 Da

Monoisotopic Mass

770.29116 Da

IUPAC Name

4-(4-{4-[(2S,3R)-2-[(4-aminophenyl)formamido]-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-(propan-2-yloxy)benzamido)-3-(propan-2-yloxy)benzoic acid

Traditional Name

4-(4-{4-[(2S,3R)-2-[(4-aminophenyl)formamido]-3-carbamoyl-3-methoxypropanamido]benzamido}-2-hydroxy-3-isopropoxybenzamido)-3-isopropoxybenzoic acid

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@H](NC(=O)C1=CC=C(N)C=C1)C(=O)NC1=CC=C(C=C1)C(=O)NC1=C(OC(C)C)C(O)=C(C=C1)C(=O)NC1=C(OC(C)C)C=C(C=C1)C(O)=O)C(N)=O

InChI Identifier

InChI=1S/C39H42N6O11/c1-19(2)55-29-18-23(39(52)53)10-16-27(29)43-37(50)26-15-17-28(32(31(26)46)56-20(3)4)44-35(48)22-8-13-25(14-9-22)42-38(51)30(33(54-5)34(41)47)45-36(49)21-6-11-24(40)12-7-21/h6-20,30,33,46H,40H2,1-5H3,(H2,41,47)(H,42,51)(H,43,50)(H,44,48)(H,45,49)(H,52,53)/t30-,33+/m0/s1

InChI Key

LAOBDMPGTQWUAL-BZKUTMRRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corallococcus	NPAtlas	30970590
Corallococcus coralloides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.38	ALOGPS
logP	2.56	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	270.73 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	82.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026237

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Coralmycin E (NP0019495)

MOL for NP0019495 (Coralmycin E)

3D MOL for NP0019495 (Coralmycin E)

3D SDF for NP0019495 (Coralmycin E)

3D-SDF for NP0019495 (Coralmycin E)

PDB for NP0019495 (Coralmycin E)

3D PDB for NP0019495 (Coralmycin E)

SMILES for NP0019495 (Coralmycin E)

INCHI for NP0019495 (Coralmycin E)

Structure for NP0019495 (Coralmycin E)

3D Structure for NP0019495 (Coralmycin E)