Np mrd loader

Showing NP-Card for Lipiarmycin B4 (NP0021109)

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Record Information
Version2.0
Created at2021-01-06 06:24:24 UTC
Updated at2021-07-15 17:35:29 UTC
NP-MRD IDNP0021109
Secondary Accession NumbersNone
Natural Product Identification
Common NameLipiarmycin B4
Provided ByNPAtlasNPAtlas Logo
Description Lipiarmycin B4 is found in Actinoplanes.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021109 (Lipiarmycin B4)


  Mrv1652307042107573D          

143146  0  0  0  0            999 V2000
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 53121  1  0  0  0  0
 53122  1  0  0  0  0
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 71141  1  0  0  0  0
 71142  1  0  0  0  0
 71143  1  0  0  0  0
M  END
Download

3D MOL for NP0021109 (Lipiarmycin B4)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
   -1.9133    3.4379    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.9303    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.3874    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5275    0.0401    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.3636    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.7662    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.5111    3.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4791    0.3069    4.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.4292    3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.8066    3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.9997    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.0382    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    0.0834    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    1.2682    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.6742    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    1.6123    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7003    1.3937   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7989    0.5961   -0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0659    0.5906   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616   -0.3354   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -1.2199    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.2883   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707    0.6923   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7705    0.7453   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513    2.0062   -3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8048   -0.1549   -2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895   -0.0608   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5512   -1.1221   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8192   -2.2894   -1.2491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3567   -1.2059   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1382   -2.1858    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    1.7916    0.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6041    1.9913    1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.7081    1.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1717    0.6968    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.0386    3.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -0.8204    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.4687   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -1.8984    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -2.3712   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7328   -3.2431    0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0916   -4.4874    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.7279    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.2796   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.7870   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.0599   -2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.9317   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0131    1.6952   -2.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.0562    1.3434   -1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0498    2.3414   -1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1263    0.6240    0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4441   -0.7226   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234   -1.7678    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826   -1.5185    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923   -3.1744    0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8329   -4.0699    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -3.6720   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021109 (Lipiarmycin B4)


  Mrv1652307042107573D          

143146  0  0  0  0            999 V2000
   -1.9133    3.4379    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.9303    0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2523    1.3874    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5275    0.0401    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C3=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(OC\3=O)[C@@]([H])(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H72Cl2O18/c1-13-30-21-25(5)32(55)17-15-14-16-31(22-65-49-43(64-12)39(58)42(29(9)66-49)68-48(63)34-27(7)35(52)38(57)36(53)37(34)56)47(62)67-33(28(8)54)19-18-24(4)20-26(6)41(30)70-50-44(69-46(61)23(2)3)40(59)45(60)51(10,11)71-50/h14-16,18,20-21,23,28-30,32-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/b15-14-,24-18-,25-21-,26-20-,31-16-/t28-,29+,30+,32-,33+,39-,40+,41+,42+,43-,44+,45+,49+,50-/m0/s1

> <INCHI_KEY>
KMJBEFSQYOVASP-FTXNSWGMSA-N

> <FORMULA>
C51H72Cl2O18

> <MOLECULAR_WEIGHT>
1044.02

> <EXACT_MASS>
1042.4095709

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
109.05716663186595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11R,12S,13Z,15Z,18R)-12-{[(2S,3R,4S,5R)-4,5-dihydroxy-6,6-dimethyl-3-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1S)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
8.111616031666664

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.564695462319236

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.882131561722868

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3772298881465432

> <JCHEM_POLAR_SURFACE_AREA>
266.65999999999997

> <JCHEM_REFRACTIVITY>
265.05960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11R,12S,13Z,15Z,18R)-12-{[(2S,3R,4S,5R)-4,5-dihydroxy-6,6-dimethyl-3-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1S)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021109 (Lipiarmycin B4)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
   -1.9133    3.4379    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.9303    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    1.3874    0.5135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5275    0.0401    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.3636    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.7662    2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.5111    3.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4791    0.3069    4.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.4292    3.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.8066    3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.9997    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.0382    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    0.0834    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    1.2682    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.6742    0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    1.6123    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7003    1.3937   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    0.4511   -1.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0345   -0.9395   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    0.5961   -0.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0659    0.5906   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616   -0.3354   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961   -1.2199    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.2883   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5707    0.6923   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    1.7266   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705    0.7453   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0513    2.0062   -3.9459 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8048   -0.1549   -2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9895   -0.0608   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5512   -1.1221   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8192   -2.2894   -1.2491 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3567   -1.2059   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1382   -2.1858    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    1.7916    0.8106 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6041    1.9913    1.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    1.7081    1.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1717    0.6968    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    1.0386    3.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -0.8204    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.4687   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -1.8984    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -2.3712   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7328   -3.2431    0.7325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0916   -4.4874    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.7279    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.2796   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -1.7870   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.0599   -2.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.9317   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    0.3180   -2.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    1.3938   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    2.7347   -2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    1.4500   -0.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9968    0.5018   -0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2414    1.0857   -0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8440    0.9576   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0131    1.6952   -2.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7190    3.1769   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6111    1.3282   -3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0562    1.3434   -1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0498    2.3414   -1.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4823    1.3464    0.0645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2711    2.6469    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263    0.6240    0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4441   -0.7226   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234   -1.7678    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8826   -1.5185    1.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6923   -3.1744    0.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8329   -4.0699    1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5993   -3.6720   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.7493   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    3.8948    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    3.7546   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    1.5282   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    1.7145    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    2.0768    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.7413    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -2.2460    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -2.4323    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -1.7227    3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.6031    2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741    0.4556    5.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    1.2991    3.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.7960    4.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.6893    4.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -2.0629    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.7328    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    1.8775    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    1.9055    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    2.6009    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0729    0.5709   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -1.6496   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -1.1548    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -0.9649   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084   -0.3195    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    2.4967   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537    1.3542   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    2.3084   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1164    0.6812   -3.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371   -2.8789    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    2.6958    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742    2.8703    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038    2.6614    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    1.5881    3.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    1.6321    4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164    0.0854    4.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -3.0150   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -2.6413    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -4.1761    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -5.3115    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -4.8145    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -4.4825    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.5439   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.7995    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -2.8866   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -2.9779   -3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -1.9927   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -1.4900   -4.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.6124   -3.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    2.9056   -2.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    3.5077   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    2.5355   -3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139    2.4299   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1109    2.1938   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018    3.6839   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    3.2644   -2.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4357    3.6510   -3.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0635    1.8649   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746    1.6316   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5707    0.2283   -3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4826    0.3560   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9021    1.9822   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2105    0.8489    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6118    2.8502    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    0.7185    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245   -3.0926   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -4.9740    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -4.4037    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -3.5653    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -3.9489   -1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -4.6023   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -2.8937   -0.7009 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
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M  END
Download

PDB for NP0021109 (Lipiarmycin B4)

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      -1.913   3.438   0.074  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.890   1.930   0.412  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.252   1.387   0.514  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.527   0.040   0.963  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.246  -0.364   2.192  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.571  -1.766   2.593  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.661   0.511   3.181  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.479   0.307   4.358  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.286   0.429   3.642  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.516  -0.807   3.646  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.740  -1.000   3.222  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.611  -0.038   2.667  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.102   0.083   1.444  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.027   1.268   1.139  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.242   0.674   0.745  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.182   1.612   0.398  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.700   1.394  -0.822  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.663   0.451  -1.013  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.035  -0.940  -0.959  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.799   0.596  -0.070  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.066   0.591  -0.700  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.062  -0.335  -0.445  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.796  -1.220   0.415  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.345  -0.288  -1.136  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.571   0.692  -2.076  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.579   1.727  -2.399  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.771   0.745  -2.749  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      13.051   2.006  -3.946  0.00  0.00          Cl+0
HETATM   29  C   UNK     0      13.805  -0.155  -2.537  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.989  -0.061  -3.238  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.551  -1.122  -1.591  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      14.819  -2.289  -1.249  0.00  0.00          Cl+0
HETATM   33  C   UNK     0      12.357  -1.206  -0.895  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.138  -2.186   0.043  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.617   1.792   0.811  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.604   1.991   1.748  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.264   1.708   1.484  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.172   0.697   2.394  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.902   1.039   3.683  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.964  -0.820   0.305  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.715  -0.469  -0.734  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.194  -1.898   0.256  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.011  -2.371  -0.293  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.733  -3.243   0.733  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.092  -4.487   1.084  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.937  -3.728   0.286  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.929  -1.280  -0.738  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.965  -1.787  -1.603  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.736  -1.060  -2.431  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.729  -1.932  -3.201  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.657   0.318  -2.688  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.099   1.394  -2.063  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.767   2.735  -2.730  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.945   1.450  -0.875  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.997   0.502  -0.937  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.241   1.086  -0.976  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.844   0.958  -2.240  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.013   1.695  -2.315  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.719   3.177  -2.401  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.611   1.328  -3.692  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.056   1.343  -1.306  0.00  0.00           C+0
HETATM   62  O   UNK     0     -10.050   2.341  -1.398  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.482   1.346   0.065  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.271   2.647   0.491  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.126   0.624   0.113  0.00  0.00           C+0
HETATM   66  O   UNK     0      -7.444  -0.723  -0.115  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.323  -1.768   0.756  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.883  -1.519   1.916  0.00  0.00           O+0
HETATM   69  C   UNK     0      -7.692  -3.174   0.371  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.833  -4.070   1.575  0.00  0.00           C+0
HETATM   71  C   UNK     0      -6.599  -3.672  -0.561  0.00  0.00           C+0
HETATM   72  H   UNK     0      -1.163   3.749  -0.623  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.693   3.895   1.114  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.956   3.755  -0.086  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.338   1.528  -0.517  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.181   1.714   1.198  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.820   2.077   1.218  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.990  -0.741   0.310  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.226  -2.246   1.803  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.762  -2.432   2.778  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.294  -1.723   3.486  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.885   1.603   2.972  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.974   0.456   5.167  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.629   1.299   3.275  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.345   0.796   4.772  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.048  -1.689   4.068  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.083  -2.063   3.451  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.104   0.733   3.348  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.589   1.878   0.335  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.181   1.906   2.018  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.646   2.601   0.422  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.073   0.571  -2.063  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.858  -1.650  -1.216  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.666  -1.155   0.044  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.241  -0.965  -1.725  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.808  -0.320   0.602  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.971   2.497  -3.123  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.654   1.354  -2.841  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.402   2.308  -1.458  0.00  0.00           H+0
HETATM  100  H   UNK     0      15.116   0.681  -3.925  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.837  -2.879   0.274  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.580   2.696   0.146  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.074   2.870   1.639  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.104   2.661   2.001  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.967   1.588   3.840  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.734   1.632   4.096  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.916   0.085   4.300  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.222  -3.015  -1.147  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.927  -2.641   1.624  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.842  -4.176   1.821  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.575  -5.311   1.414  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.599  -4.814   0.152  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.192  -4.482   0.909  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.299  -0.544  -1.333  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.324  -0.800   0.167  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.130  -2.887  -1.605  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.365  -2.978  -3.265  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.692  -1.993  -2.656  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.856  -1.490  -4.190  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.148   0.612  -3.680  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.685   2.906  -2.722  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.414   3.508  -2.347  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.059   2.535  -3.821  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.514   2.430  -0.858  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.111   2.194  -0.883  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.602   3.684  -1.448  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.703   3.264  -2.903  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.436   3.651  -3.090  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.063   1.865  -4.479  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.675   1.632  -3.637  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.571   0.228  -3.801  0.00  0.00           H+0
HETATM  132  H   UNK     0      -9.483   0.356  -1.603  0.00  0.00           H+0
HETATM  133  H   UNK     0     -10.902   1.982  -1.726  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.210   0.849   0.747  0.00  0.00           H+0
HETATM  135  H   UNK     0      -8.612   2.850   1.378  0.00  0.00           H+0
HETATM  136  H   UNK     0      -6.682   0.719   1.111  0.00  0.00           H+0
HETATM  137  H   UNK     0      -8.624  -3.093  -0.216  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.409  -4.974   1.232  0.00  0.00           H+0
HETATM  139  H   UNK     0      -6.814  -4.404   1.886  0.00  0.00           H+0
HETATM  140  H   UNK     0      -8.336  -3.565   2.412  0.00  0.00           H+0
HETATM  141  H   UNK     0      -7.053  -3.949  -1.532  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.178  -4.602  -0.085  0.00  0.00           H+0
HETATM  143  H   UNK     0      -5.827  -2.894  -0.701  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   54   77                                             
CONECT    4    3    5   78                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   79   80   81                                             
CONECT    7    5    8    9   82                                             
CONECT    8    7   83                                                       
CONECT    9    7   10   84   85                                             
CONECT   10    9   11   86                                                  
CONECT   11   10   12   87                                                  
CONECT   12   11   13   88                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   89   90                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   37   91                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   92                                             
CONECT   19   18   93   94   95                                             
CONECT   20   18   21   35   96                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   97   98   99                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29  100                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   24                                                  
CONECT   34   33  101                                                       
CONECT   35   20   36   37  102                                             
CONECT   36   35  103                                                       
CONECT   37   35   38   16  104                                             
CONECT   38   37   39                                                       
CONECT   39   38  105  106  107                                             
CONECT   40   13   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   47  108                                             
CONECT   44   43   45   46  109                                             
CONECT   45   44  110  111  112                                             
CONECT   46   44  113                                                       
CONECT   47   43   48  114  115                                             
CONECT   48   47   49  116                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  117  118  119                                             
CONECT   51   49   52  120                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  121  122  123                                             
CONECT   54   52   55    3  124                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   65  125                                             
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58  126  127  128                                             
CONECT   60   58  129  130  131                                             
CONECT   61   58   62   63  132                                             
CONECT   62   61  133                                                       
CONECT   63   61   64   65  134                                             
CONECT   64   63  135                                                       
CONECT   65   63   66   56  136                                             
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71  137                                             
CONECT   70   69  138  139  140                                             
CONECT   71   69  141  142  143                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    4                                                            
CONECT   79    6                                                            
CONECT   80    6                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   12                                                            
CONECT   89   14                                                            
CONECT   90   14                                                            
CONECT   91   16                                                            
CONECT   92   18                                                            
CONECT   93   19                                                            
CONECT   94   19                                                            
CONECT   95   19                                                            
CONECT   96   20                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   30                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   56                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   64                                                            
CONECT  136   65                                                            
CONECT  137   69                                                            
CONECT  138   70                                                            
CONECT  139   70                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
CONECT  142   71                                                            
CONECT  143   71                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END
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3D PDB for NP0021109 (Lipiarmycin B4)

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SMILES for NP0021109 (Lipiarmycin B4)
[H]OC1=C(Cl)C(=C(C(=O)O[C@]2([H])[C@]([H])(O[C@@]([H])(OC([H])([H])C3=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])\C(=C([H])/[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@@]([H])(OC\3=O)[C@@]([H])(O[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C(O[H])=C1Cl)C([H])([H])[H]
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INCHI for NP0021109 (Lipiarmycin B4)
InChI=1S/C51H72Cl2O18/c1-13-30-21-25(5)32(55)17-15-14-16-31(22-65-49-43(64-12)39(58)42(29(9)66-49)68-48(63)34-27(7)35(52)38(57)36(53)37(34)56)47(62)67-33(28(8)54)19-18-24(4)20-26(6)41(30)70-50-44(69-46(61)23(2)3)40(59)45(60)51(10,11)71-50/h14-16,18,20-21,23,28-30,32-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/b15-14-,24-18-,25-21-,26-20-,31-16-/t28-,29+,30+,32-,33+,39-,40+,41+,42+,43-,44+,45+,49+,50-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC51H72Cl2O18
Average Mass1044.0200 Da
Monoisotopic Mass1042.40957 Da
IUPAC Name(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11R,12S,13Z,15Z,18R)-12-{[(2S,3R,4S,5R)-4,5-dihydroxy-6,6-dimethyl-3-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1S)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
Traditional Name(2R,3S,4S,5S,6R)-6-{[(3Z,5Z,8S,9Z,11R,12S,13Z,15Z,18R)-12-{[(2S,3R,4S,5R)-4,5-dihydroxy-6,6-dimethyl-3-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1S)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate
CAS Registry NumberNot Available
SMILES
CCC1\C=C(C)/C(O)C\C=C/C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(C)C(Cl)=C(O)C(Cl)=C3O)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(\C)/C=C(C)\[C@H]1O[C@H]1OC(C)(C)[C@H](O)C(O)[C@H]1OC(=O)C(C)C)C(C)O
InChI Identifier
InChI=1S/C51H72Cl2O18/c1-13-30-21-25(5)32(55)17-15-14-16-31(22-65-49-43(64-12)39(58)42(29(9)66-49)68-48(63)34-27(7)35(52)38(57)36(53)37(34)56)47(62)67-33(28(8)54)19-18-24(4)20-26(6)41(30)70-50-44(69-46(61)23(2)3)40(59)45(60)51(10,11)71-50/h14-16,18,20-21,23,28-30,32-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/b15-14-,24-18-,25-21-,26-20-,31-16-/t28?,29-,30?,32?,33?,39+,40?,41-,42-,43+,44-,45-,49-,50+/m1/s1
InChI KeyKMJBEFSQYOVASP-FTXNSWGMSA-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
ActinoplanesNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.35ALOGPS
logP8.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5.88ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.66 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity265.06 m³·mol⁻¹ChemAxon
Polarizability109.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References