Np mrd loader

Showing NP-Card for Mycolactone D (NP0004488)

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Record Information
Version2.0
Created at2020-12-09 01:57:58 UTC
Updated at2021-07-15 16:49:19 UTC
NP-MRD IDNP0004488
Secondary Accession NumbersNone
Natural Product Identification
Common NameMycolactone D
Provided ByNPAtlasNPAtlas Logo
Description Mycolactone D is found in Mycobacterium ulcerans. Mycolactone D was first documented in 2003 (PMID: 12540557). Based on a literature review very few articles have been published on (6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004488 (Mycolactone D)


  Mrv1652307012117533D          

126126  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004488 (Mycolactone D)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   -3.0598    1.5062   -5.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.1905   -3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.8677   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.7598   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.5099   -0.8887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0519   -0.1873   -1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3178   -1.4353   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610    0.3162   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004488 (Mycolactone D)


  Mrv1652307012117533D          

126126  0  0  0  0            999 V2000
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   12.4733    0.5314    2.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8335    1.3515    3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2823    0.9546    1.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9457    0.2974    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4074    2.4142    0.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1461    3.1772    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3718    2.6808   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5222    4.5305    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.5426   -1.8211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0905    0.5955   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.1994   -2.9059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5437    0.7222   -5.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    2.5012   -5.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    1.5705   -5.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065    2.6052   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    2.6654   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    2.0339   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.2332   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -0.7548   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -2.2298   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -1.7571   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0382   -1.1207    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8877   -0.4394   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    1.2143   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8021    2.6842    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350    2.5297   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4303    1.7505    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5434   -0.7511   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4031    0.5720   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9562   -1.8355   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4545   -1.4793    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1050   -0.9578    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8145    2.2847    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0235    0.5277    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6470    0.0560    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7384    0.8888    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9634    1.7454    3.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3055    2.2841    5.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4621    1.0458    4.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1351    2.7628    4.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4871    3.2479    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    2.3446    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.3481    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    1.0394    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    1.7915    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -0.9230    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -1.0240    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4330   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -5.1896   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -4.7999   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -5.0413   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.5210   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -4.0908   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -4.5190   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -5.1127   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -1.2336    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -3.7763   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949   -4.6655    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   -3.7791    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820   -0.5059    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233   -2.4237    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.3774    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6174   -2.6239    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360   -2.0334    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2274   -1.8582    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229    1.3587    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   -0.4949    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    0.8720    4.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    0.5432    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6508    0.3347   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0625    2.5765    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9175    2.9419    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4989    3.2272    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    3.5464   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4426    2.1455   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9749    2.0538   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750    4.5682   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    1.5388   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.1886   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.5514   -2.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    0.3945   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8035   -0.8342   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 54126  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(\C(\[H])=C(\C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/m1/s1

> <INCHI_KEY>
CNJVEPSJSSNNEA-RXAFDALZSA-N

> <FORMULA>
C45H72O9

> <MOLECULAR_WEIGHT>
757.062

> <EXACT_MASS>
756.517633898

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.78264227734073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.846481893333336

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.580888609254682

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.5844366462598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.545385313567307

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
223.85290000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004488 (Mycolactone D)

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
   -3.0598    1.5062   -5.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.1905   -3.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.8677   -2.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    1.7598   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.5099   -0.8887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0519   -0.1873   -1.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3178   -1.4353   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3610    0.3162   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2919    0.7555   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    1.9043    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.1086   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5009    0.2743    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0355   -1.0991    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    1.2886    1.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6040    1.2960    2.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8800    1.0457    2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0371    2.0400    3.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9245    2.0435    4.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3265    3.3250    2.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766    0.6440    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.4856    1.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -0.3995    2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    1.2762    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.9364    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.3869    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -0.6057   -0.8500 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004488 (Mycolactone D)

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      -3.060   1.506  -5.013  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.182   1.190  -3.506  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.095   1.868  -2.869  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.400   1.760  -1.478  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.952   0.510  -0.889  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.052  -0.187  -1.555  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.318  -1.435  -0.637  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.361   0.316  -1.875  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.292   0.756  -0.778  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.984   1.904   0.064  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.426   0.109  -0.618  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.501   0.274   0.307  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.036  -1.099   0.805  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.575   1.289   1.363  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.604   1.296   2.319  0.00  0.00           O+0
HETATM   16  C   UNK     0     -11.880   1.046   2.210  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.037   2.040   3.289  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.925   2.043   4.286  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.326   3.325   2.821  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.077   0.644   0.496  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.272   0.486   1.563  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.516  -0.400   2.439  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.065   1.276   1.846  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.807   0.936   1.153  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.670  -0.387   0.552  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.314  -0.606  -0.850  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.001  -1.219  -0.808  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.218  -2.496  -1.203  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.795  -3.133  -1.616  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.545  -3.181  -1.184  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.616  -4.607  -1.560  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.610  -2.574  -0.769  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.987  -3.018  -0.669  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.446  -4.271  -1.293  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.897  -2.213  -0.146  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.275  -2.484   0.040  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.053  -3.715  -0.139  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.985  -1.450   0.558  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.393  -1.557   0.798  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.027  -0.493   1.328  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.475  -0.546   1.594  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.177  -1.779   1.252  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.043   0.513   2.117  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.473   0.531   2.405  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.834   1.351   3.492  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.282   0.955   1.223  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.946   0.297   0.037  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.407   2.414   0.968  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.146   3.177   0.724  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.372   2.681  -0.466  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.522   4.531   0.431  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.361   0.543  -1.821  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.091   0.596  -2.404  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.345   0.199  -2.906  0.00  0.00           C+0
HETATM   55  H   UNK     0      -3.544   0.722  -5.604  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.463   2.501  -5.232  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.964   1.571  -5.176  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.707   2.605  -3.468  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.059   2.665  -1.202  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.553   2.034  -0.775  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.069  -0.233  -1.057  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.654  -0.755  -2.487  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.783  -2.230  -1.243  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.388  -1.757  -0.168  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.038  -1.121   0.113  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.888  -0.439  -2.541  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.380   1.214  -2.565  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.802   2.684   0.130  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.235   2.530  -0.551  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.430   1.751   0.981  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.543  -0.751  -1.383  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.403   0.572  -0.369  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.956  -1.835  -0.021  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.454  -1.479   1.638  0.00  0.00           H+0
HETATM   75  H   UNK     0     -12.105  -0.958   1.008  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.815   2.285   0.930  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.024   0.528   2.377  0.00  0.00           H+0
HETATM   78  H   UNK     0     -11.647   0.056   2.704  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.738   0.889   1.566  0.00  0.00           H+0
HETATM   80  H   UNK     0     -12.963   1.745   3.866  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.306   2.284   5.332  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.462   1.046   4.417  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.135   2.763   4.019  0.00  0.00           H+0
HETATM   84  H   UNK     0     -12.487   3.248   1.848  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.343   2.345   1.591  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.845   1.348   2.946  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.981   1.039   1.940  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.551   1.792   0.477  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.669  -0.923   0.736  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.989  -1.024   1.211  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.007  -1.433  -1.258  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.203  -5.190  -0.839  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.745  -4.800  -2.620  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.546  -5.041  -1.328  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.416  -1.521  -0.434  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.460  -4.091  -1.801  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.860  -4.519  -2.238  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.411  -5.113  -0.640  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.471  -1.234   0.163  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.660  -3.776  -1.049  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.495  -4.665   0.042  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.837  -3.779   0.704  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.482  -0.506   0.799  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.023  -2.424   0.572  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.440   0.377   1.539  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.617  -2.624   1.765  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.036  -2.033   0.155  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.227  -1.858   1.492  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.423   1.359   2.344  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.824  -0.495   2.767  0.00  0.00           H+0
HETATM  111  H   UNK     0      12.779   0.872   4.334  0.00  0.00           H+0
HETATM  112  H   UNK     0      14.346   0.543   1.451  0.00  0.00           H+0
HETATM  113  H   UNK     0      13.651   0.335  -0.630  0.00  0.00           H+0
HETATM  114  H   UNK     0      14.063   2.576   0.070  0.00  0.00           H+0
HETATM  115  H   UNK     0      13.918   2.942   1.836  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.499   3.227   1.609  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.995   3.546  -1.092  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.443   2.146  -0.176  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.975   2.054  -1.143  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.675   4.568  -0.550  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.450   1.539  -1.425  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.061  -0.189  -3.199  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.271   1.551  -2.901  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.821   0.395  -1.614  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.631  -0.127  -3.771  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.804  -0.834  -2.763  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   20   61                                             
CONECT    6    5    7    8   62                                             
CONECT    7    6   63   64   65                                             
CONECT    8    6    9   66   67                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   68   69   70                                             
CONECT   11    9   12   71                                                  
CONECT   12   11   13   14   72                                             
CONECT   13   12   73   74   75                                             
CONECT   14   12   15   16   76                                             
CONECT   15   14   77                                                       
CONECT   16   14   17   78   79                                             
CONECT   17   16   18   19   80                                             
CONECT   18   17   81   82   83                                             
CONECT   19   17   84                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   85   86                                             
CONECT   24   23   25   87   88                                             
CONECT   25   24   26   89   90                                             
CONECT   26   25   27   52   91                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   92   93   94                                             
CONECT   32   30   33   95                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   96   97   98                                             
CONECT   35   33   36   99                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36  100  101  102                                             
CONECT   38   36   39  103                                                  
CONECT   39   38   40  104                                                  
CONECT   40   39   41  105                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  106  107  108                                             
CONECT   43   41   44  109                                                  
CONECT   44   43   45   46  110                                             
CONECT   45   44  111                                                       
CONECT   46   44   47   48  112                                             
CONECT   47   46  113                                                       
CONECT   48   46   49  114  115                                             
CONECT   49   48   50   51  116                                             
CONECT   50   49  117  118  119                                             
CONECT   51   49  120                                                       
CONECT   52   26   53   54  121                                             
CONECT   53   52  122  123  124                                             
CONECT   54   52    2  125  126                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  252    0
END
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3D PDB for NP0004488 (Mycolactone D)

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SMILES for NP0004488 (Mycolactone D)
[H]O[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(\C(\[H])=C(\C(=O)O[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H]
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INCHI for NP0004488 (Mycolactone D)
InChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-Dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoic acidGenerator
Chemical FormulaC45H72O9
Average Mass757.0620 Da
Monoisotopic Mass756.51763 Da
IUPAC Name(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate
Traditional Name(6S,7S,9Z,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate
CAS Registry NumberNot Available
SMILES
C[C@@H](O)C[C@@H](O)[C@H](C)\C=C(/C)C[C@H](C)[C@H]1C\C=C(C)/C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)C(\C)=C\C(\C)=C\C(\C)=C\C=C\C(\C)=C\[C@H](O)[C@@H](O)C[C@H](C)O
InChI Identifier
InChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/m1/s1
InChI KeyCNJVEPSJSSNNEA-RXAFDALZSA-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
Mycobacterium ulceransNPAtlas
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
logP5.4ALOGPS
logP6.85ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity223.85 m³·mol⁻¹ChemAxon
Polarizability90.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002775  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436557  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583865  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mve-Obiang A, Lee RE, Portaels F, Small PL: Heterogeneity of mycolactones produced by clinical isolates of Mycobacterium ulcerans: implications for virulence. Infect Immun. 2003 Feb;71(2):774-83. doi: 10.1128/iai.71.2.774-783.2003. [PubMed:12540557  ]