Np mrd loader

Showing NP-Card for Teromycin 2 (NP0010468)

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Record Information
Version2.0
Created at2021-01-05 19:58:43 UTC
Updated at2021-07-15 17:06:11 UTC
NP-MRD IDNP0010468
Secondary Accession NumbersNone
Natural Product Identification
Common NameTeromycin 2
Provided ByNPAtlasNPAtlas Logo
Description Teromycin 2 is found in Streptomyces.
Structure
Data?1621576350
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010468 (Teromycin 2)


  Mrv1652307012121323D          

128134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0010468 (Teromycin 2)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   12.4684    4.5196    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    3.2498    0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    2.3424    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    2.6836    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    1.7929    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    2.1745    2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    0.5565    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.3578    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9464   -0.4206    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010468 (Teromycin 2)


  Mrv1652307012121323D          

128134  0  0  0  0            999 V2000
   12.4684    4.5196    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    3.2498    0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    2.3424    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    2.6836    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    1.7929    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    2.1745    2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    0.5565    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.3578    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -1.2190    2.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -0.4206    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4660   -1.4492   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7684    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3414   -0.9945   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2515   -1.6411    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1281    2.9519    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2618    4.1615    2.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    2.0282    2.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463    3.4936    0.1483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3858    4.6382   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    2.9479   -0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1882    1.5725   -0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8666    1.9586    0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994    1.9559    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929    2.3784    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.4092   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    1.2511   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    2.2700   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.1160   -0.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3488   -0.0996   -2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.0913   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3926    0.6117   -2.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.3349    1.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5312   -0.3441    2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.6425    1.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7451    0.5888    1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2487    0.2354    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1951   -1.0106   -0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314   -1.3634   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    1.1124    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0827    4.6011    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264    4.8584    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9355    5.2866    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050    3.6375    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    1.5558    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    3.2481    3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    2.1795    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909   -2.0494    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -2.0697   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -4.1178    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -3.9799   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -3.8300    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -2.8416    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.5829   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -1.7563   -3.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.0146   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.2387   -3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    2.1192   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    0.5966   -4.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    1.7510   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.6109    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -2.0266   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.7616    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.5090    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.9753    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -4.0422    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -3.8306   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -4.0372    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.5873    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -3.9778   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -2.8721   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -2.6570   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113   -2.6727   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -1.3629    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -3.0134    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -2.0577    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4656   -0.4282    1.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2282   -3.1027   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9904   -2.7429    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5186   -3.7456    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024   -1.1077   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6191    1.1233   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7802    2.0506   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9911    0.3541   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7872    0.4866    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5830    1.4735    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    3.9318    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4742    4.5153   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8364   -0.8364    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.3769    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    0.5789    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2482   -1.2100   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   -0.7860   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0936   -2.4418   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0794    0.8412   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010468

> <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(OC([H])([H])[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/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37-/t27-,28+,29+,31-,33+,34+,38-,39-,40+,41+,47+,48-,49-,50-/m0/s1

> <INCHI_KEY>
KSVIKYZPJPUMOT-GVILCYGISA-N

> <FORMULA>
C50H64O14

> <MOLECULAR_WEIGHT>
889.048

> <EXACT_MASS>
888.429606741

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
97.16091836146052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6S,7Z,11Z,14S,16S,17R,21R,22S)-17-{[(2S,3R,4S,5S,6R)-5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-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>
4.99

> <JCHEM_LOGP>
7.471361697999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3422067605453325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4505280284428106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915662404190517

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999996

> <JCHEM_REFRACTIVITY>
238.54970000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6S,7Z,11Z,14S,16S,17R,21R,22S)-17-{[(2S,3R,4S,5S,6R)-5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-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 NP0010468 (Teromycin 2)

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   12.4684    4.5196    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    3.2498    0.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    2.3424    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    2.6836    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2644    1.7929    1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    2.1745    2.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    0.5565    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.3578    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -1.2190    2.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -0.4206    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -1.4064    1.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5323   -2.1318    0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655   -3.5989    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -1.4492   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -1.7684    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010468 (Teromycin 2)

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      12.468   4.520   1.167  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.367   3.250   0.583  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.333   2.342   0.815  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.313   2.684   1.686  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.264   1.793   1.936  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.168   2.175   2.833  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.226   0.557   1.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.165  -0.358   1.606  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.312  -1.219   2.555  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.946  -0.421   0.947  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.975  -1.406   1.346  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.532  -2.132   0.121  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.266  -3.599   0.362  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.466  -1.449  -0.434  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.265  -1.768   0.324  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.341  -0.995  -0.275  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.376  -1.498  -1.078  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.520  -1.013  -2.525  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.853   0.273  -2.718  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.312   1.119  -3.891  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.100   0.741  -1.967  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.625  -0.014  -0.799  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.040  -1.380  -0.642  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.302  -1.673   0.814  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.785  -2.062   0.752  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.750  -3.543   0.464  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.633  -1.232  -0.111  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.664  -2.113  -0.691  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.585  -2.872  -1.968  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.809  -2.284  -0.039  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.042  -2.024   1.381  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.451  -1.407   1.492  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.252  -1.641   0.279  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.068  -2.915   0.104  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.228  -0.711  -0.646  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.363   0.690  -0.413  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.203   1.166  -1.650  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.229   1.151   0.696  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.281   2.456   0.905  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.128   2.952   1.991  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.262   4.162   2.288  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.833   2.028   2.745  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.546   3.494   0.148  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.386   4.638  -0.310  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.635   2.948  -0.927  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.188   1.573  -0.372  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.867   1.959   0.909  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.499   1.956   1.008  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.893   2.378   2.055  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.900   1.409  -0.245  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.575   1.251  -0.401  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.691   2.270  -0.094  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.125  -0.116  -0.929  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.349  -0.100  -2.393  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.946   1.091  -1.110  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.393   0.612  -2.192  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.486  -1.335   1.740  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.531  -0.344   2.083  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.825  -0.643   1.909  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.745   0.589   1.264  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.249   0.235   0.458  0.00  0.00           C+0
HETATM   62  O   UNK     0      10.195  -1.011  -0.153  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.231  -1.363  -1.038  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.293   1.112   0.204  0.00  0.00           C+0
HETATM   65  H   UNK     0      12.083   4.601   2.187  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.526   4.858   1.185  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.935   5.287   0.529  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.305   3.638   2.189  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.048   1.556   3.734  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.306   3.248   3.158  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.193   2.180   2.293  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.391  -2.049   2.155  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.348  -2.070  -0.637  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.262  -4.118   0.315  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.707  -3.980  -0.515  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.710  -3.830   1.266  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.197  -2.842   0.263  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.590  -2.583  -1.136  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.062  -1.756  -3.227  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.604  -1.015  -2.784  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.409   1.239  -3.784  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.842   2.119  -3.846  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.114   0.597  -4.827  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.551   1.751  -2.196  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.450   0.611   0.140  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.654  -2.027  -1.341  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.261  -0.762   1.446  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.266  -2.509   1.221  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.113  -1.975   1.823  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.647  -4.042   0.881  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.550  -3.831  -0.562  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.905  -4.037   1.042  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.198  -0.587   0.660  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.764  -3.978  -1.765  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.595  -2.872  -2.444  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.413  -2.657  -2.666  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.711  -2.673  -0.588  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.400  -1.363   1.923  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.988  -3.013   1.909  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.951  -2.058   2.284  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.466  -0.428   1.932  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.228  -3.103  -0.960  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.990  -2.743   0.696  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.519  -3.746   0.632  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.102  -1.108  -1.689  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.619   1.123  -2.563  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.780   2.051  -1.433  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.991   0.354  -1.791  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.787   0.487   1.303  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.583   1.474   2.313  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.832   3.932   0.919  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.474   4.515  -0.115  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.235   4.790  -1.417  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.057   5.606   0.131  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.698   3.559  -0.946  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.028   2.920  -1.923  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.929   2.877   0.677  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.409   0.967  -2.768  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.164  -0.628  -2.831  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.456  -0.479  -2.994  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.480  -2.179   2.442  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.836  -0.836   2.636  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.965  -0.377   2.999  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.282   0.579   0.440  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.248  -1.210  -0.590  0.00  0.00           H+0
HETATM  126  H   UNK     0      11.223  -0.786  -1.987  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.094  -2.442  -1.338  0.00  0.00           H+0
HETATM  128  H   UNK     0      12.079   0.841  -0.470  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5   68                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   69   70   71                                             
CONECT    7    5    8   61                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   59   72                                             
CONECT   12   11   13   14   73                                             
CONECT   13   12   74   75   76                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   57   77                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   23   78                                             
CONECT   18   17   19   79   80                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   81   82   83                                             
CONECT   21   19   22   84                                                  
CONECT   22   21   23   53   85                                             
CONECT   23   22   24   17   86                                             
CONECT   24   23   25   87   88                                             
CONECT   25   24   26   27   89                                             
CONECT   26   25   90   91   92                                             
CONECT   27   25   28   53   93                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   94   95   96                                             
CONECT   30   28   31   97                                                  
CONECT   31   30   32   98   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34   35                                                  
CONECT   34   33  102  103  104                                             
CONECT   35   33   36  105                                                  
CONECT   36   35   37   38   46                                             
CONECT   37   36  106  107  108                                             
CONECT   38   36   39  109                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40  110                                                       
CONECT   43   39   44   45  111                                             
CONECT   44   43  112  113  114                                             
CONECT   45   43   46  115  116                                             
CONECT   46   45   47   36   55                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  117                                                       
CONECT   53   51   54   27   22                                             
CONECT   54   53  118  119  120                                             
CONECT   55   50   56   46                                                  
CONECT   56   55                                                            
CONECT   57   15   58   59  121                                             
CONECT   58   57  122                                                       
CONECT   59   57   60   11  123                                             
CONECT   60   59  124                                                       
CONECT   61    7   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62  125  126  127                                             
CONECT   64   61    3  128                                                  
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    4                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   15                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   34                                                            
CONECT  105   35                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   52                                                            
CONECT  118   54                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   63                                                            
CONECT  126   63                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  268    0
END
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3D PDB for NP0010468 (Teromycin 2)

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SMILES for NP0010468 (Teromycin 2)
[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(OC([H])([H])[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 NP0010468 (Teromycin 2)
InChI=1S/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37-/t27-,28+,29+,31-,33+,34+,38-,39-,40+,41+,47+,48-,49-,50-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(7E,11Z,23Z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-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 FormulaC50H64O14
Average Mass889.0480 Da
Monoisotopic Mass888.42961 Da
IUPAC Name(1R,3R,6S,7Z,11Z,14S,16S,17R,21R,22S)-17-{[(2S,3R,4S,5S,6R)-5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-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,3R,6S,7Z,11Z,14S,16S,17R,21R,22S)-17-{[(2S,3R,4S,5S,6R)-5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-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=CC(OC)=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)=C1
InChI Identifier
InChI=1S/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37-
InChI KeyKSVIKYZPJPUMOT-GVILCYGISA-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
logP4.99ALOGPS
logP7.47ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area204.58 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity238.55 m³·mol⁻¹ChemAxon
Polarizability97.16 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019580  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444422  
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