Np mrd loader

Showing NP-Card for Neomaclafungin F (NP0011218)

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Record Information
Version2.0
Created at2021-01-05 20:59:15 UTC
Updated at2021-07-15 17:08:18 UTC
NP-MRD IDNP0011218
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeomaclafungin F
Provided ByNPAtlasNPAtlas Logo
Description Neomaclafungin F is found in Actinoalloteichus.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011218 (Neomaclafungin F)


  Mrv1652307012121373D          

130132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011218 (Neomaclafungin F)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -2.0767   -2.0978    3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.6883    3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.3240    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.4423    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847   -1.7827    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368   -1.9989   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -1.1289   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011218 (Neomaclafungin F)


  Mrv1652307012121373D          

130132  0  0  0  0            999 V2000
   -2.0767   -2.0978    3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.6883    3.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1161   -0.4423    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847   -1.7827    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368   -1.9989   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8439   -1.1289   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9264   -1.8714    0.7140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0775   -2.2994   -0.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6850   -1.0929   -0.9277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8023   -1.5810   -2.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.0047   -0.8420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9460    1.2828   -1.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1296    2.0171   -1.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4624    1.3720   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1502    2.1385    1.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.9221   -0.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3037    1.3443    0.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143    2.2471    1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -0.0050    1.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2174   -1.0251    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5936   -1.0934   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221   -0.9015   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -2.3640    0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1571   -2.2921    0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7741   -1.3361   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -3.6023   -0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9224   -3.9618   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -3.5786    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9418   -3.5466    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946   -4.8585   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4889   -5.8474    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -4.8100   -1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -4.9338   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -4.1739    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -4.8232    1.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -2.8460    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -2.7955    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -2.0813    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -2.4585    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4756    4.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.0124    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    0.7176    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -0.9282    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.0230    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.9481   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -2.0952   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -3.0551   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -1.3059    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -2.8387    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8016   -2.8099    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -3.0489   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6560   -0.9461   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -2.2353   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857   -0.7601   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085   -2.1742   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    0.2463    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    1.9361   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962    1.2195   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2015    3.0022   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    0.6352   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2536    2.1490   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8976    0.9826   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7287    2.2441    0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.2467   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    2.1593    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    2.4038   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    2.7402    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    2.0301   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.9002   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    4.4454    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    4.9798    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    6.6502    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    6.2977   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    6.9186    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    4.2153   -2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    6.3368   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711    6.3308    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    4.2207    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    3.7302   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    3.0754   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    1.2553   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.8852    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    3.6321    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.9285    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    1.1196   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    3.8525   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    3.0558   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848    2.4612   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    1.2917    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.1289    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.0638    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.2634    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.8230   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -1.7256   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112   -0.9228   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7105   -2.0231    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -1.7076   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1297   -3.8029   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8234   -2.6055    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4930   -6.3050    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1791   -4.6722   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/b12-11-,16-13-,21-18-/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1

> <INCHI_KEY>
MMWHFGVWWYJORG-GEJSUXKVSA-N

> <FORMULA>
C44H76O10

> <MOLECULAR_WEIGHT>
765.082

> <EXACT_MASS>
764.543848647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
88.02904324886458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
6.523039284666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579555954243482

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.124574422127452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454299603032036

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
215.64180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011218 (Neomaclafungin F)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -2.0767   -2.0978    3.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -0.6883    3.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.3240    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.4423    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3847   -1.7827    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7368   -1.9989   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439   -1.1289   -0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9264   -1.8714    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775   -2.2994   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850   -1.0929   -0.9277 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011218 (Neomaclafungin F)

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      -2.077  -2.098   3.380  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.626  -0.688   3.182  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.782  -0.324   2.060  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.116  -0.442   0.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.385  -1.783   0.072  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.737  -1.999  -0.527  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.844  -1.129  -0.068  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.926  -1.871   0.714  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.077  -2.299  -0.188  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.685  -1.093  -0.928  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.802  -1.581  -2.379  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.693  -0.005  -0.842  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.946   1.283  -1.506  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.130   2.017  -1.027  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.462   1.372  -1.172  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.952   2.470   0.302  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.448  -0.571  -1.229  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.465  -0.044   0.683  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.240   0.436   0.164  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.166   1.874   0.420  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.931   2.612   0.009  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.341   3.998  -0.442  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.533   4.883   0.765  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.967   6.287   0.424  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.549   4.569  -1.525  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.370   5.506  -1.392  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.276   5.440  -0.265  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.918   4.343   0.086  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.325   3.318  -0.925  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.846   2.120  -0.193  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.180   2.521   0.439  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.150   2.139   1.780  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.329   1.922  -0.310  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.032   2.933  -1.206  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.304   1.344   0.706  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.314   2.247   1.788  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.839  -0.005   1.148  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.217  -1.025   0.107  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.594  -1.093  -0.052  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.922  -0.902  -1.389  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.638  -2.364   0.534  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.157  -2.292   0.349  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.774  -1.336  -0.588  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.568  -3.602  -0.115  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.922  -3.962  -1.516  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.044  -3.579   0.107  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.942  -3.547   1.521  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.495  -4.859  -0.404  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.489  -5.847   0.758  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.219  -4.810  -1.113  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.954  -4.934  -0.513  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.212  -4.174   0.698  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.703  -4.823   1.705  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.999  -2.846   0.905  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.226  -2.796   3.550  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.578  -2.081   4.422  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.875  -2.458   2.743  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.008  -0.476   4.130  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.506  -0.012   3.361  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.323   0.718   2.262  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.190  -0.928   2.213  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.213  -0.023   0.080  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.677  -1.948  -0.848  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.712  -2.095  -1.663  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.045  -3.055  -0.237  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.275  -1.306   1.601  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.523  -2.839   1.112  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.802  -2.810   0.449  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.662  -3.049  -0.873  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.656  -0.946  -0.457  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.701  -2.235  -2.413  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.886  -0.760  -3.088  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.909  -2.174  -2.663  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.566   0.246   0.269  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.038   1.936  -1.279  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.896   1.220  -2.631  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.202   3.002  -1.605  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.510   0.635  -1.985  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.254   2.149  -1.475  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.898   0.983  -0.218  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.729   2.244   0.858  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.305   0.247  -0.921  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.370   2.159   1.498  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.022   2.404  -0.104  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.305   2.740   0.910  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.432   2.030  -0.791  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.393   3.900  -0.867  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.300   4.445   1.438  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.611   4.980   1.367  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.591   6.650   1.294  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.623   6.298  -0.475  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.070   6.919   0.335  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.711   4.215  -2.567  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.438   6.337  -2.130  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.471   6.331   0.334  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.138   4.221   1.136  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.192   3.730  -1.523  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.547   3.075  -1.644  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.965   1.255  -0.885  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.097   1.885   0.611  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.311   3.632   0.422  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.163   2.929   2.393  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.951   1.120  -0.980  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.158   3.853  -0.624  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.433   3.056  -2.130  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.985   2.461  -1.510  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.287   1.292   0.227  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.193   2.129   2.223  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.743  -0.064   1.309  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.347  -0.263   2.078  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.760  -0.823  -0.891  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.411  -1.726  -1.954  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.011  -0.923  -1.549  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.537   0.051  -1.798  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.110  -3.181  -0.067  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.945  -2.511   1.600  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.711  -2.023   1.322  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.585  -1.708  -1.465  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.944  -4.392   0.564  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.866  -3.396  -1.773  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.214  -5.046  -1.576  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.130  -3.803  -2.244  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.576  -2.703  -0.344  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.823  -2.606   1.775  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.228  -5.319  -1.128  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.493  -6.305   0.891  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.068  -5.430   1.672  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.815  -6.687   0.428  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.179  -4.672  -2.211  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.730  -5.611  -0.932  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   19   62                                             
CONECT    5    4    6   54   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   18   17                                             
CONECT    8    7    9   66   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   12   70                                             
CONECT   11   10   71   72   73                                             
CONECT   12   10   13   17   74                                             
CONECT   13   12   14   75   76                                             
CONECT   14   13   15   16   77                                             
CONECT   15   14   78   79   80                                             
CONECT   16   14   81                                                       
CONECT   17   12    7                                                       
CONECT   18    7   19                                                       
CONECT   19   18   20    4   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   25   87                                             
CONECT   23   22   24   88   89                                             
CONECT   24   23   90   91   92                                             
CONECT   25   22   26   93                                                  
CONECT   26   25   27   94                                                  
CONECT   27   26   28   95                                                  
CONECT   28   27   29   96                                                  
CONECT   29   28   30   97   98                                             
CONECT   30   29   31   99  100                                             
CONECT   31   30   32   33  101                                             
CONECT   32   31  102                                                       
CONECT   33   31   34   35  103                                             
CONECT   34   33  104  105  106                                             
CONECT   35   33   36   37  107                                             
CONECT   36   35  108                                                       
CONECT   37   35   38  109  110                                             
CONECT   38   37   39   41  111                                             
CONECT   39   38   40                                                       
CONECT   40   39  112  113  114                                             
CONECT   41   38   42  115  116                                             
CONECT   42   41   43   44  117                                             
CONECT   43   42  118                                                       
CONECT   44   42   45   46  119                                             
CONECT   45   44  120  121  122                                             
CONECT   46   44   47   48  123                                             
CONECT   47   46  124                                                       
CONECT   48   46   49   50  125                                             
CONECT   49   48  126  127  128                                             
CONECT   50   48   51  129                                                  
CONECT   51   50   52  130                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   40                                                            
CONECT  113   40                                                            
CONECT  114   40                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   47                                                            
CONECT  125   48                                                            
CONECT  126   49                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   50                                                            
CONECT  130   51                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0011218 (Neomaclafungin F)

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SMILES for NP0011218 (Neomaclafungin F)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
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INCHI for NP0011218 (Neomaclafungin F)
InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/b12-11-,16-13-,21-18-/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H76O10
Average Mass765.0820 Da
Monoisotopic Mass764.54385 Da
IUPAC Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
Traditional Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-propyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
CAS Registry NumberNot Available
SMILES
CCC[C@@H]1[C@@H]2CC[C@@H](CC)\C=C/C=C\CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)\C=C/C(=O)O[C@H]1C[C@@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)O2)OC
InChI Identifier
InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/b12-11-,16-13-,21-18-/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
InChI KeyMMWHFGVWWYJORG-GEJSUXKVSA-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
ActinoalloteichusNPAtlas
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
logP5.17ALOGPS
logP6.52ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity215.64 m³·mol⁻¹ChemAxon
Polarizability88.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013872  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437930  
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