Np mrd loader

Showing NP-Card for Tetromycin 4 (NP0010471)

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Record Information
Version2.0
Created at2021-01-05 19:58:49 UTC
Updated at2021-07-15 17:06:11 UTC
NP-MRD IDNP0010471
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetromycin 4
Provided ByNPAtlasNPAtlas Logo
Description Tetromycin 4 is found in Streptomyces.
Structure
Data?1621576351
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010471 (Tetromycin 4)


  Mrv1652307012121323D          

125131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0010471 (Tetromycin 4)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   11.3363    2.8929   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    1.8001   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891    0.5226   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    0.2960   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124   -0.9841   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6859   -2.0575   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010471 (Tetromycin 4)


  Mrv1652307012121323D          

125131  0  0  0  0            999 V2000
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   -6.9847    1.4030    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8937    0.9903    3.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    1.1382    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.9074    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    1.2910    2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.2975    0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6684    0.1686   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    1.3843   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016    1.7755   -1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.8132    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9395   -1.0023    1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4849   -1.2924   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3064    2.7914    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507    3.8517   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008    1.1161   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8639   -1.2024   -2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704   -3.0604   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6138   -3.7933   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -2.6574   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5598   -0.1681    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    2.0491    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398    2.4699   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9503    0.9187   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    0.6932   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    1.2149   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    3.3445    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.0959   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    3.5251    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    4.3809    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    4.8066    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@]2(\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C6=C(C([H])=C(O[H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C(=C([H])[C@]4([H])[C@@]3(\C(O[H])=C3\C(=O)O[C@]2(C3=O)C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H62O14/c1-22-12-11-13-24(3)37-26(5)17-30-32(48(37,9)41(53)36-42(54)49(63-45(36)58)20-27(6)31(43(55)56)21-47(49,8)19-22)14-23(2)15-33(30)61-46-39(52)38(51)40(28(7)60-46)62-44(57)35-25(4)16-29(50)18-34(35)59-10/h13-14,16,18-19,21,26-28,30,32-33,37-40,46,50-53H,11-12,15,17,20H2,1-10H3,(H,55,56)/b22-19-,24-13-,41-36-/t26-,27+,28-,30+,32+,33-,37-,38-,39-,40+,46-,47-,48+,49+/m1/s1

> <INCHI_KEY>
YBBPYHLBMFQENP-SYHGWJRPSA-N

> <FORMULA>
C49H62O14

> <MOLECULAR_WEIGHT>
875.021

> <EXACT_MASS>
874.413956676

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
95.18977735828452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6R,7Z,11Z,13S,14R,16S,17R,21S,22S)-17-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
7.325467642000001

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.342188535957031

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4505253435214143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915662404190472

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999998

> <JCHEM_REFRACTIVITY>
234.0674000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,7Z,11Z,13S,14R,16S,17R,21S,22S)-17-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010471 (Tetromycin 4)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   11.3363    2.8929   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    1.8001   -0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891    0.5226   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    0.2960   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124   -0.9841   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7644   -1.2116   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6859   -2.0575   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4435   -1.8393   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -2.9835   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0517   -0.5328   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -0.3809    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   -0.4454    1.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5605   -0.1705   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.0484    0.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7732    1.3316    0.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8229    1.7357   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.4373    0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.5863    0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3343    0.8314    0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    1.2364   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0096    2.7321    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.9315    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    3.9624    2.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    2.1464    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    1.1618    0.4671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0857    0.4025   -0.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010471 (Tetromycin 4)

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      11.336   2.893  -0.356  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.474   1.800  -0.106  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.889   0.523  -0.429  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.120   0.296  -0.989  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.512  -0.984  -1.302  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.764  -1.212  -1.871  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.686  -2.058  -1.064  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.444  -1.839  -0.500  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.534  -2.983  -0.223  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.052  -0.533  -0.183  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.741  -0.381   0.410  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.666  -0.445   1.677  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.561  -0.171  -0.290  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.355  -0.048   0.411  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.773   1.332   0.153  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.823   1.736  -1.297  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.498   1.437   0.702  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.560   0.586   0.068  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.334   0.831   0.641  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.307   1.236  -0.161  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.010   2.732   0.005  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.204   2.932   1.263  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.549   3.962   2.271  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.871   2.146   1.493  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.144   1.162   0.467  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.086   0.403  -0.004  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.365  -0.832   0.756  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.737  -1.226   1.733  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.416  -0.656   3.007  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.050  -1.120   1.040  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.036  -1.836   1.804  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.049  -1.937   3.315  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.010  -2.494   1.230  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.982  -2.994  -0.132  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.455  -2.975  -0.621  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.691  -2.129  -1.740  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.374  -2.649  -3.136  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.164  -0.934  -1.566  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.014  -0.396  -0.601  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.344  -1.013   0.715  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.385  -0.425  -1.256  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.221   0.536  -1.422  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.508   0.299  -2.087  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.281   1.277  -2.217  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.912  -0.927  -2.572  0.00  0.00           O+0
HETATM   46  C   UNK     0      -8.882   1.897  -0.948  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.505   2.260   0.353  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.414   2.049  -1.059  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.653   1.026  -0.281  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.985   1.403   1.064  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.840   1.155   1.839  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.894   0.990   3.075  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.661   1.138   0.911  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.425   0.907   1.334  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.130   1.291   2.659  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.379   0.298   0.549  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.668   0.169  -0.963  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.165   1.384  -0.381  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.902   1.776  -1.559  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.982  -0.813   0.412  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.939  -1.002   1.805  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.393  -1.119  -0.066  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.485  -1.292  -1.424  0.00  0.00           O+0
HETATM   64  H   UNK     0      11.589   3.007  -1.433  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.306   2.791   0.169  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.851   3.852  -0.056  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.801   1.116  -1.192  0.00  0.00           H+0
HETATM   68  H   UNK     0      13.864  -1.202  -2.874  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.970  -3.060  -1.299  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.614  -3.793  -0.976  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.477  -2.657  -0.169  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.811  -3.447   0.765  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.560  -0.168   1.492  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.401   2.049   0.720  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.640   2.470  -1.483  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.869   2.320  -1.471  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.950   0.919  -2.006  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.592   0.693  -1.012  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.742   1.215  -1.210  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.903   3.345   0.104  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.480   3.096  -0.901  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.300   3.525   2.969  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.323   4.381   2.775  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.098   4.807   1.750  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.390   2.320   2.378  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.249   1.886  -0.444  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.172   0.073  -1.059  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.315  -0.625   1.341  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.650  -1.656   0.071  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.600  -2.363   1.799  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.089  -1.453   3.657  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.131  -0.221   3.683  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.452   0.080   2.950  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.830  -1.655   0.080  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.790  -2.716   3.667  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.077  -2.413   3.652  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.353  -1.066   3.849  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.954  -2.735   1.792  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.646  -4.082  -0.035  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.374  -2.587  -0.890  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.133  -3.047   0.223  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.574  -4.049  -1.034  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.709  -3.511  -3.114  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.843  -1.840  -3.717  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.331  -2.879  -3.639  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.822  -0.207  -2.353  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.560  -1.103   1.450  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.019  -0.238   1.232  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.090  -1.840   0.666  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.668  -1.425  -1.627  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.469  -1.586  -2.062  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.305   2.588  -1.720  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.895   2.868   1.029  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.471   2.829   0.232  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.782   1.337   0.902  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.110   3.043  -0.721  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.143   1.965  -2.139  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.643   1.952   3.189  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.578  -0.333  -1.179  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.919  -0.648  -1.283  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.322   1.004  -1.550  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.326  -1.528  -0.128  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.630  -1.664   2.025  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.682  -2.063   0.439  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.020  -2.106  -1.652  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   67                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   68                                                       
CONECT    7    5    8   69                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   70   71   72                                             
CONECT   10    8   11    3                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   62   73                                             
CONECT   15   14   16   17   74                                             
CONECT   16   15   75   76   77                                             
CONECT   17   15   18                                                       
CONECT   18   17   19   60   78                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   26   79                                             
CONECT   21   20   22   80   81                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   82   83   84                                             
CONECT   24   22   25   85                                                  
CONECT   25   24   26   56   86                                             
CONECT   26   25   27   20   87                                             
CONECT   27   26   28   88   89                                             
CONECT   28   27   29   30   90                                             
CONECT   29   28   91   92   93                                             
CONECT   30   28   31   56   94                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   95   96   97                                             
CONECT   33   31   34   98                                                  
CONECT   34   33   35   99  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37   38                                                  
CONECT   37   36  103  104  105                                             
CONECT   38   36   39  106                                                  
CONECT   39   38   40   41   49                                             
CONECT   40   39  107  108  109                                             
CONECT   41   39   42  110                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43  111                                                       
CONECT   46   42   47   48  112                                             
CONECT   47   46  113  114  115                                             
CONECT   48   46   49  116  117                                             
CONECT   49   48   50   39   58                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  118                                                       
CONECT   56   54   57   30   25                                             
CONECT   57   56  119  120  121                                             
CONECT   58   53   59   49                                                  
CONECT   59   58                                                            
CONECT   60   18   61   62  122                                             
CONECT   61   60  123                                                       
CONECT   62   60   63   14  124                                             
CONECT   63   62  125                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    4                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   55                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   63                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  262    0
END
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3D PDB for NP0010471 (Tetromycin 4)

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SMILES for NP0010471 (Tetromycin 4)
[H]OC(=O)C1=C([H])[C@]2(\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C6=C(C([H])=C(O[H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C(=C([H])[C@]4([H])[C@@]3(\C(O[H])=C3\C(=O)O[C@]2(C3=O)C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0010471 (Tetromycin 4)
InChI=1S/C49H62O14/c1-22-12-11-13-24(3)37-26(5)17-30-32(48(37,9)41(53)36-42(54)49(63-45(36)58)20-27(6)31(43(55)56)21-47(49,8)19-22)14-23(2)15-33(30)61-46-39(52)38(51)40(28(7)60-46)62-44(57)35-25(4)16-29(50)18-34(35)59-10/h13-14,16,18-19,21,26-28,30,32-33,37-40,46,50-53H,11-12,15,17,20H2,1-10H3,(H,55,56)/b22-19-,24-13-,41-36-/t26-,27+,28-,30+,32+,33-,37-,38-,39-,40+,46-,47-,48+,49+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(7E,11Z,23Z)-17-{[3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0,.0,.0,]heptacosa-4,7,11,19,23-pentaene-4-carboxylateGenerator
Chemical FormulaC49H62O14
Average Mass875.0210 Da
Monoisotopic Mass874.41396 Da
IUPAC Name(1R,3S,6R,7Z,11Z,13S,14R,16S,17R,21S,22S)-17-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid
Traditional Name(1R,3S,6R,7Z,11Z,13S,14R,16S,17R,21S,22S)-17-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-(4-hydroxy-2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C(=O)OC2C(C)OC(OC3CC(C)=CC4C3CC(C)C3\C(C)=C/CC\C(C)=C/C5(C)C=C(C(C)CC55OC(=O)\C(C5=O)=C(O)\C43C)C(O)=O)C(O)C2O)C(C)=CC(O)=C1
InChI Identifier
InChI=1S/C49H62O14/c1-22-12-11-13-24(3)37-26(5)17-30-32(48(37,9)41(53)36-42(54)49(63-45(36)58)20-27(6)31(43(55)56)21-47(49,8)19-22)14-23(2)15-33(30)61-46-39(52)38(51)40(28(7)60-46)62-44(57)35-25(4)16-29(50)18-34(35)59-10/h13-14,16,18-19,21,26-28,30,32-33,37-40,46,50-53H,11-12,15,17,20H2,1-10H3,(H,55,56)/b22-19-,24-13-,41-36-
InChI KeyYBBPYHLBMFQENP-SYHGWJRPSA-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
StreptomycesNPAtlas
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
logP4.78ALOGPS
logP7.33ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area215.58 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity234.07 m³·mol⁻¹ChemAxon
Polarizability95.19 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA000798  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443873  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References