Np mrd loader

Showing NP-Card for Bartoloside D (NP0014518)

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Record Information
Version2.0
Created at2021-01-05 23:39:40 UTC
Updated at2021-07-15 17:17:30 UTC
NP-MRD IDNP0014518
Secondary Accession NumbersNone
Natural Product Identification
Common NameBartoloside D
Provided ByNPAtlasNPAtlas Logo
Description Bartoloside D is found in Nodosilinea. Based on a literature review very few articles have been published on Bartoloside D.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014518 (Bartoloside D)


  Mrv1652307042107073D          

132134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014518 (Bartoloside D)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   13.6380    4.6501   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4634    3.7457   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4199    2.6660   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012    1.6724   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    2.3836   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014518 (Bartoloside D)


  Mrv1652307042107073D          

132134  0  0  0  0            999 V2000
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   -3.8260   -2.4738    0.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6753   -1.3252    1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6101   -0.0971    0.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3798    1.0493    1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8340    0.9765    1.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6993    0.7998    0.1051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3199   -0.7263   -0.7063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1540    0.7075    0.5725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5792    1.9139    1.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4497    3.1978    0.5933 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2814    3.2171   -0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0768    4.5859   -1.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8739    4.7165   -2.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -2.1587    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.7835    3.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.5999    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -1.6483    3.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7909   -2.1275    2.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -3.4327    3.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2227   -3.4770    4.7220 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5070   -2.9964    5.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -2.6152    5.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5973   -3.3266    6.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.4272    4.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9763   -1.7066    5.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5939    4.1390   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5367    5.5332   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6005    5.0008   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918    3.3959   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5557    4.3975   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3130    3.1074    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4014    2.1087   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4072    0.9313   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4667    1.1903   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8921    2.9207   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    3.1709   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9232    2.1127   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511    0.9714   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -0.1477   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9629   -0.3921   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.2058    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4121    1.1742    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    2.7212    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550    1.7198    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.3155    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    2.3313   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    0.7053   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    1.5419    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.9303   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697   -1.2168   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.6914    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.2522    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.0593   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.6287    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -0.1446    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -2.2577   -2.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.0966   -3.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952    0.0838   -5.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -0.6409   -5.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492   -1.5351   -6.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -3.5754   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5452   -3.3763   -3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -3.2482   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -5.3947   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -3.9178   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -3.8835   -3.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -2.6171   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7106   -1.6900    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -1.1378    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -0.3435   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8438    1.3717    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574    0.1873    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1294    1.9330    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    1.6529   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264   -0.1610    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8343    0.4734   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5556   -1.6375    5.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56131  1  6  0  0  0
 57132  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=C(Cl)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H75Cl3O10/c1-4-6-8-10-11-12-16-22-30(46)23-17-13-19-25-31-34(43-40(53)38(51)33(48)27-55-43)37(50)32(26-20-14-18-24-29(45)21-15-9-7-5-2)42(35(31)47)57-44-41(54)39(52)36(49)28(3)56-44/h28-30,33,36,38-41,43-44,48-54H,4-27H2,1-3H3/t28-,29-,30+,33+,36-,38-,39+,40+,41+,43-,44-/m0/s1

> <INCHI_KEY>
BRMPFHRPTFWBOB-LLONOIEDSA-N

> <FORMULA>
C44H75Cl3O10

> <MOLECULAR_WEIGHT>
870.42

> <EXACT_MASS>
868.4425817

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.91364275006634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{2-chloro-6-[(6S)-6-chlorododecyl]-3-[(6R)-6-chloropentadecyl]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
10.698821821

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082574688713262

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.979296021448011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522902316118566

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
227.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{2-chloro-6-[(6S)-6-chlorododecyl]-3-[(6R)-6-chloropentadecyl]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014518 (Bartoloside D)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   13.6380    4.6501   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4634    3.7457   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4199    2.6660   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3012    1.6724   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    2.3836   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    1.4665   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    0.3932   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014518 (Bartoloside D)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      13.638   4.650  -1.574  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.463   3.746  -1.902  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.420   2.666  -0.868  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.301   1.672  -1.076  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.992   2.384  -1.043  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.814   1.466  -1.250  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.657   0.393  -0.240  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.455   0.786   1.159  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.355   1.637   1.599  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.935   1.241   1.379  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.892   2.538   2.200  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       5.462   1.241  -0.040  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.016   0.813  -0.219  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.862  -0.588   0.246  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.484  -1.184   0.080  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.495  -0.380   0.848  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.136  -0.946   0.820  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.652  -0.865  -0.296  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -0.033  -0.055  -1.703  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -1.940  -1.408  -0.366  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.679  -1.289  -1.539  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.420  -2.113  -2.669  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.740  -1.518  -3.851  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.094  -1.601  -4.166  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.346  -0.895  -5.482  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.591  -3.019  -4.308  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.928  -2.969  -4.651  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.380  -3.689  -2.945  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.689  -5.048  -3.079  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.970  -3.481  -2.482  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.189  -4.323  -3.338  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.401  -2.031   0.748  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.826  -2.474   0.860  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.675  -1.325   1.438  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.610  -0.097   0.584  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.380   1.049   1.122  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.834   0.977   1.307  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.699   0.800   0.105  0.00  0.00           C+0
HETATM   39 Cl   UNK     0      -7.320  -0.726  -0.706  0.00  0.00          Cl+0
HETATM   40  C   UNK     0      -9.154   0.708   0.573  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.579   1.914   1.332  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.450   3.198   0.593  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.281   3.217  -0.655  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.077   4.586  -1.310  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.874   4.716  -2.576  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.660  -2.159   1.929  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.124  -2.784   3.027  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.377  -1.600   1.941  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.525  -1.648   3.119  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.791  -2.127   2.815  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.990  -3.433   3.205  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.223  -3.477   4.722  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.507  -2.996   5.005  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.150  -2.615   5.333  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.597  -3.327   6.384  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.016  -2.427   4.297  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.976  -1.707   5.008  0.00  0.00           O+0
HETATM   58  H   UNK     0      14.594   4.139  -1.765  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.537   5.533  -2.232  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.601   5.001  -0.533  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.492   3.396  -2.932  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.556   4.397  -1.803  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.313   3.107   0.139  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.401   2.109  -0.842  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.407   0.931  -0.244  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.467   1.190  -2.060  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.892   2.921  -0.060  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.985   3.171  -1.822  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.923   2.113  -1.369  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.951   0.971  -2.243  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.702  -0.148  -0.216  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.963  -0.392  -0.564  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.337  -0.206   1.739  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.412   1.174   1.632  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.475   2.721   1.297  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.455   1.720   2.739  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.731   0.316   1.913  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.490   2.331  -0.375  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.102   0.705  -0.721  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.400   1.542   0.351  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.749   0.930  -1.283  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.570  -1.217  -0.364  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.209  -0.691   1.303  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.529  -2.252   0.290  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.283  -1.059  -1.048  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.433   0.629   0.307  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.857  -0.145   1.834  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.288  -2.258  -2.638  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.724  -1.097  -3.403  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.895   0.084  -5.338  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.382  -0.641  -5.957  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.949  -1.535  -6.173  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.081  -3.575  -5.120  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.545  -3.376  -3.993  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.138  -3.248  -2.274  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.860  -5.395  -2.168  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.835  -3.918  -1.496  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.379  -3.884  -3.640  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.204  -2.617  -0.169  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.952  -3.413   1.377  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.711  -1.690   1.577  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.309  -1.138   2.492  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.958  -0.344  -0.436  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.532   0.284   0.527  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.148   1.928   0.430  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.844   1.372   2.065  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.157   0.187   2.042  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.129   1.933   1.845  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.594   1.653  -0.619  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.226  -0.161   1.259  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.834   0.473  -0.271  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.676   1.759   1.569  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.071   1.948   2.338  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.388   3.464   0.390  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.847   4.002   1.256  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.332   3.045  -0.382  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.933   2.470  -1.410  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.003   4.742  -1.470  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.444   5.354  -0.592  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.467   4.003  -3.320  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.763   5.770  -2.937  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.944   4.525  -2.413  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.974  -3.298   3.130  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.727  -0.578   3.465  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.897  -3.871   2.691  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.187  -4.138   2.985  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.170  -4.511   5.097  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.155  -3.728   4.777  0.00  0.00           H+0
HETATM  129  H   UNK     0       1.556  -1.638   5.630  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.238  -3.731   6.111  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.307  -3.456   4.085  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.672  -0.771   5.116  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   12   77                                             
CONECT   11   10                                                            
CONECT   12   10   13   78   79                                             
CONECT   13   12   14   80   81                                             
CONECT   14   13   15   82   83                                             
CONECT   15   14   16   84   85                                             
CONECT   16   15   17   86   87                                             
CONECT   17   16   18   48                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30   88                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   89                                             
CONECT   25   24   90   91   92                                             
CONECT   26   24   27   28   93                                             
CONECT   27   26   94                                                       
CONECT   28   26   29   30   95                                             
CONECT   29   28   96                                                       
CONECT   30   28   31   22   97                                             
CONECT   31   30   98                                                       
CONECT   32   20   33   46                                                  
CONECT   33   32   34   99  100                                             
CONECT   34   33   35  101  102                                             
CONECT   35   34   36  103  104                                             
CONECT   36   35   37  105  106                                             
CONECT   37   36   38  107  108                                             
CONECT   38   37   39   40  109                                             
CONECT   39   38                                                            
CONECT   40   38   41  110  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   41   43  114  115                                             
CONECT   43   42   44  116  117                                             
CONECT   44   43   45  118  119                                             
CONECT   45   44  120  121  122                                             
CONECT   46   32   47   48                                                  
CONECT   47   46  123                                                       
CONECT   48   46   49   17                                                  
CONECT   49   48   50   56  124                                             
CONECT   50   49   51                                                       
CONECT   51   50   52  125  126                                             
CONECT   52   51   53   54  127                                             
CONECT   53   52  128                                                       
CONECT   54   52   55   56  129                                             
CONECT   55   54  130                                                       
CONECT   56   54   57   49  131                                             
CONECT   57   56  132                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   16                                                            
CONECT   88   22                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   47                                                            
CONECT  124   49                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END
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3D PDB for NP0014518 (Bartoloside D)

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SMILES for NP0014518 (Bartoloside D)
[H]OC1=C(C(=C(Cl)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(Cl)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0014518 (Bartoloside D)
InChI=1S/C44H75Cl3O10/c1-4-6-8-10-11-12-16-22-30(46)23-17-13-19-25-31-34(43-40(53)38(51)33(48)27-55-43)37(50)32(26-20-14-18-24-29(45)21-15-9-7-5-2)42(35(31)47)57-44-41(54)39(52)36(49)28(3)56-44/h28-30,33,36,38-41,43-44,48-54H,4-27H2,1-3H3/t28-,29-,30+,33+,36-,38-,39+,40+,41+,43-,44-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H75Cl3O10
Average Mass870.4200 Da
Monoisotopic Mass868.44258 Da
IUPAC Name(2S,3R,4R,5R,6S)-2-{2-chloro-6-[(6S)-6-chlorododecyl]-3-[(6R)-6-chloropentadecyl]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol
Traditional Name(2S,3R,4R,5R,6S)-2-{2-chloro-6-[(6S)-6-chlorododecyl]-3-[(6R)-6-chloropentadecyl]-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy}-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC(Cl)CCCCCC1=C([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)=C(CCCCCC(Cl)CCCCCC)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)=C1Cl
InChI Identifier
InChI=1S/C44H75Cl3O10/c1-4-6-8-10-11-12-16-22-30(46)23-17-13-19-25-31-34(43-40(53)38(51)33(48)27-55-43)37(50)32(26-20-14-18-24-29(45)21-15-9-7-5-2)42(35(31)47)57-44-41(54)39(52)36(49)28(3)56-44/h28-30,33,36,38-41,43-44,48-54H,4-27H2,1-3H3/t28-,29?,30?,33+,36-,38-,39+,40+,41+,43-,44-/m0/s1
InChI KeyBRMPFHRPTFWBOB-LLONOIEDSA-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
NodosilineaNPAtlas
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
logP7.75ALOGPS
logP10.7ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)8.98ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity227.13 m³·mol⁻¹ChemAxon
Polarizability97.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024727  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID40256555  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720605  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References