Np mrd loader

Showing NP-Card for Dentigerumycin (NP0008404)

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Record Information
Version2.0
Created at2020-12-09 06:00:00 UTC
Updated at2021-07-15 17:00:19 UTC
NP-MRD IDNP0008404
Secondary Accession NumbersNone
Natural Product Identification
Common NameDentigerumycin
Provided ByNPAtlasNPAtlas Logo
Description Dentigerumycin is found in Pseudonocardia sp. Dentigerumycin was first documented in 2009 (PMID: 19330011). Based on a literature review very few articles have been published on Dentigerumycin.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008404 (Dentigerumycin)


  Mrv1652307012119553D          

129133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008404 (Dentigerumycin)

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   11.1323    2.0370   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626    1.0150   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703    1.7451   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    0.7851    0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0390    1.5893    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.6743    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.1572    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7173    1.2807   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008404 (Dentigerumycin)


  Mrv1652307012119553D          

129133  0  0  0  0            999 V2000
   11.1323    2.0370   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626    1.0150   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0703    1.7451   -0.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0985    0.7851    0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0390    1.5893    1.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8824    0.6743    1.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3288    0.1572    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7173    1.2807   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.8810    0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8286   -2.1841    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.2208   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.4153    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.0827    2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.3472    0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.0704    1.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0772   -1.0635    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7368   -2.3455   -2.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2359   -3.7257   -2.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2937   -1.6926   -1.3976 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1030   -2.1918   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7021   -1.8496    1.0293 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.7216    0.4791   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    1.8581   -0.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    2.9063    0.3415 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4533    3.4263   -0.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4483    3.9231   -1.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9945    5.1717   -1.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    2.9685   -2.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7605    2.3140   -0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0297    3.3323   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    4.3076   -0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    3.4316    1.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    2.5728    2.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1147    1.1164    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.9283    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    4.1861    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.9335    1.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.1404    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8187    1.9928    0.1025 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8365    2.7073    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    2.9574   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -0.3349   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491   -0.2434   -0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1977   -1.6222   -0.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395   -2.6726   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2424    2.8628   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366    2.3889   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689    1.5176   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635    0.3673   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7378    0.4055   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268    2.4544   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    2.3514    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477    0.2297    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188    2.0469    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    2.3874    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    1.3804    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -0.0557    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.9571   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215   -1.9406    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.6244    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -2.9007    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -1.6917   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038   -0.6184   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.6052    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -3.7734    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -5.2063    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -3.8528    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -5.6680    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -4.4790   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -3.8271    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -3.9097    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6197   -0.9186   -1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2728   -1.4836   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837   -2.9784   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -3.6079   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -2.2815   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1

> <INCHI_KEY>
BJUCZDYVLAQTFF-NABKGELOSA-N

> <FORMULA>
C40H67N9O13

> <MOLECULAR_WEIGHT>
882.026

> <EXACT_MASS>
881.485833253

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.7916169423128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-10,24-dimethyl-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.2776840913333327

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.601029949112435

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.667752295235783

> <JCHEM_PKA_STRONGEST_BASIC>
4.272171677290707

> <JCHEM_POLAR_SURFACE_AREA>
291.98

> <JCHEM_REFRACTIVITY>
248.99910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-21-isopropyl-10,24-dimethyl-2,9,12,19,23,26-hexaoxo-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008404 (Dentigerumycin)

     RDKit          3D

129133  0  0  0  0  0  0  0  0999 V2000
   11.1323    2.0370   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626    1.0150   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703    1.7451   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0985    0.7851    0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0390    1.5893    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    0.6743    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    0.1572    0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7173    1.2807   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.8810    0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8286   -2.1841    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.2208   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -0.4153    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.0827    2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -0.3472    0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    0.0704    1.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0772   -1.0635    2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008404 (Dentigerumycin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.132   2.037  -1.517  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.163   1.015  -0.910  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.070   1.745  -0.200  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.098   0.785   0.416  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.039   1.589   1.132  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.882   0.674   1.490  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.329   0.157   0.210  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.717   1.281  -0.419  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.251  -0.881   0.414  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.829  -2.184   0.938  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.705  -1.221  -0.852  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.190  -0.415   1.326  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.439  -0.083   2.511  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.854  -0.347   0.848  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.705   0.070   1.611  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.077  -1.063   2.164  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.082  -1.038   3.485  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.784  -2.118   1.604  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.277  -3.417   1.990  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.025  -4.278   0.905  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.365  -4.632   0.303  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.415  -3.716   0.830  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.944  -2.233   0.761  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.763  -1.852  -0.649  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.514  -1.744  -0.990  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.689  -1.592  -1.664  0.00  0.00           N+0
HETATM   27  O   UNK     0      -2.522  -0.331  -2.264  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.737  -2.345  -2.255  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.236  -3.726  -2.746  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.013  -2.538  -1.607  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.391  -3.798  -1.557  0.00  0.00           O+0
HETATM   32  N   UNK     0      -5.945  -1.661  -1.015  0.00  0.00           N+0
HETATM   33  N   UNK     0      -7.294  -1.693  -1.398  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.103  -2.192  -0.350  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.702  -1.850   1.029  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.322  -1.384   1.282  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.677  -0.710   0.050  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.423   0.545  -0.108  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.722   0.479  -0.149  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.938   1.858  -0.226  0.00  0.00           N+0
HETATM   41  N   UNK     0      -6.728   2.906   0.342  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.453   3.426  -0.838  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.448   3.923  -1.817  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.995   5.172  -1.402  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.361   2.969  -2.193  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.761   2.314  -0.908  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.030   3.332  -0.162  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.582   4.308  -0.932  0.00  0.00           O+0
HETATM   49  N   UNK     0      -3.740   3.432   1.184  0.00  0.00           N+0
HETATM   50  C   UNK     0      -3.011   2.573   2.066  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.115   1.116   1.781  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.534   2.928   2.053  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.252   4.186   2.153  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.640   1.934   1.945  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.108   1.140   0.945  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.819   1.993   0.103  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.837   2.707   0.907  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.029   2.957  -0.791  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.217  -0.335  -0.677  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.549  -0.243  -0.501  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.198  -1.622  -0.242  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.640  -2.673  -1.177  0.00  0.00           C+0
HETATM   63  H   UNK     0      11.242   2.863  -0.817  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.637   2.389  -2.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.069   1.518  -1.793  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.864   0.367  -1.727  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.738   0.406  -0.170  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.527   2.454  -0.881  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.511   2.351   0.640  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.648   0.230   1.233  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.419   2.047   2.049  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.640   2.387   0.466  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.112   1.380   1.929  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.107  -0.056   2.264  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.194   0.957  -1.220  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.721  -1.941   1.549  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.084  -2.624   1.658  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.082  -2.901   0.151  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.406  -1.692  -1.334  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.704  -0.618  -0.145  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.202   0.605   2.489  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.725  -3.773   2.829  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.435  -5.206   1.315  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.699  -3.853   0.213  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.667  -5.668   0.540  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.266  -4.479  -0.789  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.395  -3.827   0.390  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.539  -3.910   1.925  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.850  -1.742   1.243  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.928  -0.558  -3.038  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.017  -1.900  -3.288  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.389  -4.446  -1.920  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.793  -4.096  -3.603  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.142  -3.628  -2.897  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.620  -0.919  -1.963  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.195  -3.307  -0.506  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.158  -1.830  -0.515  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.864  -2.778   1.658  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.402  -1.094   1.498  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.652  -2.235   1.526  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.236  -0.655   2.103  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.621  -0.628   0.249  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.093   3.643   0.692  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.052   2.589  -1.220  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.073   4.306  -0.536  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.001   4.142  -2.786  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.611   5.534  -0.746  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.551   3.488  -2.706  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.796   2.124  -2.758  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.144   1.508  -1.310  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.110   4.341   1.656  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.299   2.803   3.142  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.168   0.820   2.080  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.041   0.883   0.706  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.475   0.486   2.412  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.831   0.718   0.212  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.330   1.313  -0.631  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.085   2.170   1.819  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.714   2.960   0.258  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.440   3.716   1.256  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.974   3.061  -0.327  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.098   2.531  -1.809  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.531   3.928  -0.778  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.960   0.018  -1.533  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.992  -1.962   0.789  0.00  0.00           H+0
HETATM  126  H   UNK     0       9.273  -1.484  -0.347  0.00  0.00           H+0
HETATM  127  H   UNK     0       8.384  -2.978  -1.939  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.351  -3.608  -0.612  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.698  -2.281  -1.600  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   60   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8    9   59                                             
CONECT    8    7   75                                                       
CONECT    9    7   10   11   12                                             
CONECT   10    9   76   77   78                                             
CONECT   11    9   79                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   80                                                  
CONECT   15   14   16   55   81                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   82                                                  
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   18   89                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26   90                                                       
CONECT   28   26   29   30   91                                             
CONECT   29   28   92   93   94                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   95                                                  
CONECT   34   33   35   96   97                                             
CONECT   35   34   36   98   99                                             
CONECT   36   35   37  100  101                                             
CONECT   37   36   38   32  102                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42  103                                                  
CONECT   42   41   43  104  105                                             
CONECT   43   42   44   45  106                                             
CONECT   44   43  107                                                       
CONECT   45   43   46  108  109                                             
CONECT   46   45   47   40  110                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50  111                                                  
CONECT   50   49   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   15  116                                             
CONECT   56   55   57   58  117                                             
CONECT   57   56  118  119  120                                             
CONECT   58   56  121  122  123                                             
CONECT   59    7   60                                                       
CONECT   60   59   61    4  124                                             
CONECT   61   60   62  125  126                                             
CONECT   62   61  127  128  129                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    8                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
CONECT  123   58                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  266    0
END
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3D PDB for NP0008404 (Dentigerumycin)

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SMILES for NP0008404 (Dentigerumycin)
[H]ON1C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]2(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008404 (Dentigerumycin)
InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-[(2R,5S,6R)-6-Ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxy-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,26,29-trihydroxy-10,24-dimethyl-2,9,12,19,23-pentaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0,.0,]hentriacont-25-en-20-yl]propanimidateGenerator
Chemical FormulaC40H67N9O13
Average Mass882.0260 Da
Monoisotopic Mass881.48583 Da
IUPAC Name(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-10,24-dimethyl-2,9,12,19,23,26-hexaoxo-21-(propan-2-yl)-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide
Traditional Name(2S)-N-[(3R,10S,13R,20S,21S,24S,27S,29S)-11,29-dihydroxy-21-isopropyl-10,24-dimethyl-2,9,12,19,23,26-hexaoxo-22-oxa-1,7,8,11,17,18,25,31-octaazatetracyclo[25.4.0.0^{3,8}.0^{13,18}]hentriacontan-20-yl]-2-[(2R,5S,6R)-6-ethyl-2-hydroxy-5-propyloxan-2-yl]-2-hydroxypropanamide
CAS Registry NumberNot Available
SMILES
CCC[C@H]1CC[C@@](O)(O[C@@H]1CC)[C@](C)(O)C(=O)N[C@H]1[C@@H](OC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2CCCNN2C(=O)[C@H](C)N(O)C(=O)[C@H]2CCCNN2C1=O)C(C)C
InChI Identifier
InChI=1S/C40H67N9O13/c1-8-12-24-15-16-40(59,62-29(24)9-2)39(7,58)38(57)45-30-31(21(3)4)61-37(56)22(5)44-32(51)28-19-25(50)20-43-48(28)34(53)26-13-10-17-41-46(26)33(52)23(6)49(60)35(54)27-14-11-18-42-47(27)36(30)55/h21-31,41-43,50,58-60H,8-20H2,1-7H3,(H,44,51)(H,45,57)/t22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,39+,40+/m0/s1
InChI KeyBJUCZDYVLAQTFF-NABKGELOSA-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
Pseudonocardia sp.NPAtlas
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
logP-0.19ALOGPS
logP-1.3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)4.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area291.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity249 m³·mol⁻¹ChemAxon
Polarizability90.79 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028605  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24604911  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25181359  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Oh DC, Poulsen M, Currie CR, Clardy J: Dentigerumycin: a bacterial mediator of an ant-fungus symbiosis. Nat Chem Biol. 2009 Jun;5(6):391-3. doi: 10.1038/nchembio.159. Epub 2009 Mar 29. [PubMed:19330011  ]