Np mrd loader

Showing NP-Card for Neomaclafungin E (NP0011217)

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Record Information
Version2.0
Created at2021-01-05 20:59:13 UTC
Updated at2021-07-15 17:08:17 UTC
NP-MRD IDNP0011217
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeomaclafungin E
Provided ByNPAtlasNPAtlas Logo
Description Neomaclafungin E is found in Actinoalloteichus.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011217 (Neomaclafungin E)


  Mrv1652307012121373D          

127129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011217 (Neomaclafungin E)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -2.9017    5.0537    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    4.6868   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    3.9394    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0438    4.8285    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    5.7312    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    5.4598   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    4.2685   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    3.3537   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    2.6326   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.6240   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011217 (Neomaclafungin E)


  Mrv1652307012121373D          

127129  0  0  0  0            999 V2000
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    1.3023    5.4598   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    4.2685   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8218    2.1613    2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7735   -0.1340    3.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.5303    0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -0.2727    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.7505   -0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0524    1.4623   -0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1887    2.6177    0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6040    0.2160   -1.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0647    1.0472   -2.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5145    0.4039   -4.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    4.8025    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    4.4626    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    6.1446    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    5.6259   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    4.0545   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    3.7222   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.7359    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    6.6947    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    6.2640   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    3.9871   -2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    3.9214    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    2.6169    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    3.1541   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.6467   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    3.6757    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    2.1647    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    2.0828   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    1.8434    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    3.2355    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    1.6998   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    0.1804   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    0.2924   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    0.0061    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.0332    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -2.1867   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -3.8202    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   -3.2340    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874   -2.2704   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -2.3750    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -1.6861    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -4.3690    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -3.6000    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -5.1651    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -4.4789   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -3.2032   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -4.9336   -2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -2.4259   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.8527    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -5.0462   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -4.6389   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195   -3.4078    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3847   -4.2107   -3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -2.0062   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0704   -1.9529   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.0179   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -3.0003    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7507   -3.4443    2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011217

> <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])[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/C43H74O10/c1-9-32-15-13-11-12-14-16-35(45)30(6)36(46)24-33(50-8)25-37(47)31(7)42(49)28(4)17-20-41(48)51-40-26-43(52-38(19-18-32)34(40)10-2)22-21-27(3)39(53-43)23-29(5)44/h11-13,15,17,20,27-40,42,44-47,49H,9-10,14,16,18-19,21-26H2,1-8H3/b12-11-,15-13-,20-17-/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,42+,43-/m0/s1

> <INCHI_KEY>
UQDHWQPVMWPPJY-QTUJSCMJSA-N

> <FORMULA>
C43H74O10

> <MOLECULAR_WEIGHT>
751.055

> <EXACT_MASS>
750.528198583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
85.77667398054918

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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
6.078470619666668

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
211.0408

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-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)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-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 NP0011217 (Neomaclafungin E)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -2.9017    5.0537    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    4.6868   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    3.9394    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0438    4.8285    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    5.7312    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    5.4598   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    4.2685   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    3.3537   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    2.6326   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    2.6240   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3020    2.3377    1.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072    1.7656   -0.5008 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0556    2.1308    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    0.3095   -0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5038   -0.3277   -1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.3314    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896   -1.8343    0.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6738   -2.1959    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5705   -2.8597    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -2.3967    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -3.7923    1.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605   -4.3373    2.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -4.1171   -0.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0610   -4.1665   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011217 (Neomaclafungin E)

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      -2.902   5.054   1.183  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.254   4.687  -0.131  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.952   3.939   0.070  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.044   4.829   0.835  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.730   5.731   0.260  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.302   5.460  -1.043  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.787   4.269  -1.351  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.338   3.354  -0.300  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.504   2.633  -0.965  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.673   2.624  -0.010  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.302   2.338   1.301  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.807   1.766  -0.501  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.056   2.131   0.235  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.508   0.310  -0.543  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.504  -0.328  -1.281  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.391  -0.331   0.817  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.490  -1.834   0.751  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.674  -2.196   1.383  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.571  -2.860   0.588  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.276  -2.397   1.453  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.954  -3.792   1.132  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.260  -4.337   2.238  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.219  -4.117  -0.086  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.061  -4.167  -1.349  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.006  -3.270  -0.381  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.388  -2.807   0.772  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.943  -4.005  -1.166  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.291  -4.272  -0.339  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.706  -3.518  -2.517  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.859  -2.255  -2.874  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.383  -1.197  -1.998  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.179  -0.171  -1.893  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.810  -1.234  -1.314  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.108  -1.232  -1.803  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.112  -1.984  -0.955  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.412  -1.180   0.299  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.413  -2.184   1.457  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.772  -2.821   1.601  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.882  -1.773   1.765  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.971  -2.023   0.722  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.243  -0.436   1.503  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.185   0.715   1.525  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.917   0.944   2.811  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.822   2.161   2.659  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.774  -0.134   3.113  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.628  -0.530   0.238  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.411  -0.273   0.549  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.361   0.751  -0.399  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.052   1.462  -0.218  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.189   2.618   0.777  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.604   0.216  -1.777  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.065   1.047  -2.890  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.515   0.404  -4.211  0.00  0.00           C+0
HETATM   54  H   UNK     0      -3.973   4.803   1.114  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.443   4.463   2.007  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.827   6.145   1.379  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.024   5.626  -0.668  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.915   4.054  -0.730  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.557   3.722  -0.924  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.013   4.736   1.929  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.949   6.695   0.752  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.341   6.264  -1.795  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.768   3.987  -2.395  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.704   3.921   0.574  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.621   2.617   0.057  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.850   3.154  -1.881  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.158   1.647  -1.269  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.064   3.676   0.008  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.338   2.165   1.399  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.974   2.083  -1.573  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.055   1.843   1.286  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.178   3.236   0.177  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.975   1.700  -0.254  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.565   0.180  -1.123  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.219   0.292  -1.562  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.422   0.006   1.245  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.158   0.033   1.521  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.570  -2.187  -0.295  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.132  -3.820   0.186  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.379  -3.234   1.284  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.087  -2.270  -0.168  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.541  -2.375   2.555  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.426  -1.686   1.382  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.924  -4.369   1.112  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.727  -3.600   2.628  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.809  -5.165   0.030  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.103  -4.479  -1.137  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.006  -3.203  -1.899  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.661  -4.934  -2.076  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.352  -2.426  -0.976  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.139  -1.853   0.705  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.387  -5.046  -1.308  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.120  -4.639  -0.945  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.520  -3.408   0.317  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.082  -5.109   0.396  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.385  -4.211  -3.324  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.349  -2.006  -3.842  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.214  -1.632  -2.832  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.070  -1.953  -1.556  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.857  -3.018  -0.746  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.710  -3.000   1.202  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.068  -1.734   2.387  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.016  -3.453   0.734  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.751  -3.444   2.515  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.335  -1.867   2.760  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.776  -2.997   0.199  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.978  -2.056   1.172  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.970  -1.260  -0.069  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.445  -0.238   2.257  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.963   0.614   0.714  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.579   1.644   1.320  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.222   1.092   3.645  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.065   2.497   3.692  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.728   1.846   2.109  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.273   2.967   2.127  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.037  -0.118   4.065  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.176   1.458  -0.110  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.270   0.783   0.234  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.604   1.871  -1.121  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.541   2.502   1.656  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.239   2.615   1.139  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.732   0.184  -1.895  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.582   2.023  -2.855  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.981   1.119  -2.960  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.529   1.178  -4.991  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.805  -0.401  -4.417  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.510  -0.031  -4.012  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4   50   59                                             
CONECT    4    3    5   60                                                  
CONECT    5    4    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   12   68                                             
CONECT   11   10   69                                                       
CONECT   12   10   13   14   70                                             
CONECT   13   12   71   72   73                                             
CONECT   14   12   15   16   74                                             
CONECT   15   14   75                                                       
CONECT   16   14   17   76   77                                             
CONECT   17   16   18   20   78                                             
CONECT   18   17   19                                                       
CONECT   19   18   79   80   81                                             
CONECT   20   17   21   82   83                                             
CONECT   21   20   22   23   84                                             
CONECT   22   21   85                                                       
CONECT   23   21   24   25   86                                             
CONECT   24   23   87   88   89                                             
CONECT   25   23   26   27   90                                             
CONECT   26   25   91                                                       
CONECT   27   25   28   29   92                                             
CONECT   28   27   93   94   95                                             
CONECT   29   27   30   96                                                  
CONECT   30   29   31   97                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   51   98                                             
CONECT   35   34   36   99  100                                             
CONECT   36   35   37   47   46                                             
CONECT   37   36   38  101  102                                             
CONECT   38   37   39  103  104                                             
CONECT   39   38   40   41  105                                             
CONECT   40   39  106  107  108                                             
CONECT   41   39   42   46  109                                             
CONECT   42   41   43  110  111                                             
CONECT   43   42   44   45  112                                             
CONECT   44   43  113  114  115                                             
CONECT   45   43  116                                                       
CONECT   46   41   36                                                       
CONECT   47   36   48                                                       
CONECT   48   47   49   51  117                                             
CONECT   49   48   50  118  119                                             
CONECT   50   49    3  120  121                                             
CONECT   51   48   52   34  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52  125  126  127                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   53                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0011217 (Neomaclafungin E)

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SMILES for NP0011217 (Neomaclafungin E)
[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])[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 NP0011217 (Neomaclafungin E)
InChI=1S/C43H74O10/c1-9-32-15-13-11-12-14-16-35(45)30(6)36(46)24-33(50-8)25-37(47)31(7)42(49)28(4)17-20-41(48)51-40-26-43(52-38(19-18-32)34(40)10-2)22-21-27(3)39(53-43)23-29(5)44/h11-13,15,17,20,27-40,42,44-47,49H,9-10,14,16,18-19,21-26H2,1-8H3/b12-11-,15-13-,20-17-/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,42+,43-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC43H74O10
Average Mass751.0550 Da
Monoisotopic Mass750.52820 Da
IUPAC Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-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)-22,29-diethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
CAS Registry NumberNot Available
SMILES
CC[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/C43H74O10/c1-9-32-15-13-11-12-14-16-35(45)30(6)36(46)24-33(50-8)25-37(47)31(7)42(49)28(4)17-20-41(48)51-40-26-43(52-38(19-18-32)34(40)10-2)22-21-27(3)39(53-43)23-29(5)44/h11-13,15,17,20,27-40,42,44-47,49H,9-10,14,16,18-19,21-26H2,1-8H3/b12-11-,15-13-,20-17-/t27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,42+,43-/m0/s1
InChI KeyUQDHWQPVMWPPJY-QTUJSCMJSA-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
logP4.95ALOGPS
logP6.08ChemAxon
logS-5.4ALOGPS
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 Count5ChemAxon
Refractivity211.04 m³·mol⁻¹ChemAxon
Polarizability85.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004770  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436801  
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