Np mrd loader

Showing NP-Card for BBGL-I (NP0004635)

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Record Information
Version2.0
Created at2020-12-09 02:04:18 UTC
Updated at2021-07-15 16:49:43 UTC
NP-MRD IDNP0004635
Secondary Accession NumbersNone
Natural Product Identification
Common NameBBGL-I
Provided ByNPAtlasNPAtlas Logo
Description[(2R,3R,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. BBGL-I is found in Borrelia. BBGL-I was first documented in 2003 (PMID: 12799465). Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004635 (BBGL-I)


  Mrv1652307012117543D          

142146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004635 (BBGL-I)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0004635 (BBGL-I)


  Mrv1652307012117543D          

142146  0  0  0  0            999 V2000
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 52138  1  0  0  0  0
 53139  1  6  0  0  0
 54140  1  0  0  0  0
 55141  1  1  0  0  0
 56142  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])OC(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1

> <INCHI_KEY>
YPMUZVRAVKLKGC-IDLZYDTFSA-N

> <FORMULA>
C49H86O7

> <MOLECULAR_WEIGHT>
787.22

> <EXACT_MASS>
786.637355109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
98.2450687531747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
12.263107287333334

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
226.62120000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004635 (BBGL-I)

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   16.3380    1.0129   -3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1792    1.0070   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6084    0.0880   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759   -0.0289   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596   -0.5746   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -0.6439    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9560   -1.1818    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354   -0.3745   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    1.0230   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    1.5318    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    1.1472    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -0.2317    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -0.6264    2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    0.0485    3.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -0.1037    3.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.3582    3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.1407    3.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    1.2754    2.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.6214    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.4926    0.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5668    0.9340    0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.2763   -0.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4659   -0.0101   -0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -0.7380    0.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8779    0.0595    1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    0.3495    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.0535    0.3469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6016    1.1871   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172   -1.1748   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.6888   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -1.1557   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556   -0.3985   -0.9510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2827   -0.2426    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1365    0.6681    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -0.0535    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1345   -0.3330    0.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6085    0.8622   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750   -1.1776   -0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0634   -1.5135   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4450   -1.7088   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2204   -1.3779    0.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3196   -1.2097    1.1935 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2463   -2.4490    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2039   -0.0484    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042    0.2943    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8677    1.5363    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6909    1.9224   -0.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8656    2.2616   -2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6917    0.8501   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -1.7916    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -0.8071   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262   -2.1829   -1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.1326   -1.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5748    1.0846   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.0422   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5802    1.0493   -0.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9892    1.4868   -4.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944   -0.0695   -3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730    1.4999   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2809    0.6570   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1001    2.0265   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8590   -0.9317   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171    0.5383   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9619   -0.7475    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    0.9104    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677   -1.5345   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8482    0.2219   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566   -1.3612    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2882    0.3401    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049   -1.4875    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -2.1717   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218   -0.3627   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   -0.9532   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144    1.6211   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5114    1.4456   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0987    2.6734    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    1.4212    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    1.3279   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    1.8895    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7504   -1.0115    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -0.3849    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859   -0.7193    2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -1.7254    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -0.3759    4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    1.1688    3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227    0.1963    4.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909   -1.2590    3.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    2.3904    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    2.1713    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -0.3924    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -1.0197    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -1.3445    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4708    1.4543    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.1555    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2025    1.7175   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for NP0004635 (BBGL-I)

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      16.338   1.013  -3.378  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.179   1.007  -2.372  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.608   0.088  -1.258  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.576  -0.029  -0.186  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.260  -0.575  -0.703  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.320  -0.644   0.475  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.956  -1.182   0.104  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.235  -0.375  -0.909  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.930   1.023  -0.646  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.104   1.532   0.441  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.689   1.147   0.582  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.323  -0.232   0.963  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.749  -0.626   2.326  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.207   0.049   3.511  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.792  -0.104   3.854  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.675   0.358   3.079  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.517  -0.141   3.362  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.656   1.275   2.069  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.458   1.621   1.438  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.827   0.493   0.726  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.567   0.934   0.237  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.876  -0.276  -0.028  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.466  -0.010  -0.048  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.154  -0.738   0.934  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.878   0.060   1.931  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.309   0.350   1.712  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.832   0.054   0.347  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.602   1.187  -0.626  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.217  -1.175  -0.249  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.847  -1.689  -1.302  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.068  -1.156  -1.905  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.956  -0.399  -0.951  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.283  -0.243   0.422  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.136   0.668   1.223  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.465  -0.054   1.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.134  -0.333   0.190  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.608   0.862  -0.550  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.175  -1.178  -0.680  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.063  -1.514  -1.825  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.445  -1.709  -1.154  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.220  -1.378   0.279  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.320  -1.210   1.194  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.246  -2.449   1.019  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.204  -0.048   1.245  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.004   0.294   0.029  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.868   1.536   0.357  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.691   1.922  -0.836  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.866   2.262  -2.041  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.692   0.850  -1.186  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.018  -1.792   0.297  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.462  -0.807  -1.298  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.726  -2.183  -1.239  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.767  -0.133  -1.643  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.575   1.085  -2.297  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.666   0.042  -0.464  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.580   1.049  -0.787  0.00  0.00           O+0
HETATM   57  H   UNK     0      15.989   1.487  -4.297  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.594  -0.070  -3.521  0.00  0.00           H+0
HETATM   59  H   UNK     0      17.173   1.500  -2.871  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.281   0.657  -2.880  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.100   2.026  -1.943  0.00  0.00           H+0
HETATM   62  H   UNK     0      15.859  -0.932  -1.627  0.00  0.00           H+0
HETATM   63  H   UNK     0      16.517   0.538  -0.797  0.00  0.00           H+0
HETATM   64  H   UNK     0      14.962  -0.748   0.578  0.00  0.00           H+0
HETATM   65  H   UNK     0      14.388   0.910   0.350  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.368  -1.535  -1.222  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.848   0.222  -1.379  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.757  -1.361   1.197  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.288   0.340   0.947  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.405  -1.488   0.974  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.206  -2.172  -0.430  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.922  -0.363  -1.844  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.370  -0.953  -1.306  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.914   1.621  -0.596  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.511   1.446  -1.630  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.099   2.673   0.327  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.684   1.421   1.404  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.216   1.328  -0.439  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.129   1.890   1.226  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.750  -1.012   0.269  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.233  -0.385   0.862  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.886  -0.719   2.395  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.451  -1.725   2.424  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.797  -0.376   4.404  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.417   1.169   3.499  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.623   0.196   4.964  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.591  -1.259   3.977  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.737   2.390   0.653  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.767   2.171   2.117  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.625  -0.392   1.339  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.101  -1.020   0.771  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.365  -1.345   1.504  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.794  -0.452   2.939  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.276   1.006   2.102  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.471   1.454   1.894  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.975  -0.156   2.463  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.156   0.818  -1.591  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.945   1.976  -0.177  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.527   1.728  -0.908  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.401  -2.578  -1.735  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.798  -0.480  -2.739  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.640  -1.986  -2.371  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.157   0.604  -1.322  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.384  -1.268   0.903  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.720   0.897   2.223  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.311   1.652   0.734  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.104   0.567   2.133  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.202  -0.994   1.977  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.040   0.600  -1.523  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.362   1.422   0.002  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.799   1.597  -0.774  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.995  -2.095  -0.085  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.700  -2.480  -2.262  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.093  -0.802  -2.645  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.123  -1.091  -1.724  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.661  -2.800  -1.234  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.592  -2.312   0.651  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.972  -1.383   2.288  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.692  -2.397   0.004  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.027  -2.433   1.787  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.632  -3.370   1.056  0.00  0.00           H+0
HETATM  122  H   UNK     0     -12.014  -0.330   2.023  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.769   0.861   1.755  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.445   0.594  -0.855  0.00  0.00           H+0
HETATM  125  H   UNK     0     -12.688  -0.532  -0.233  0.00  0.00           H+0
HETATM  126  H   UNK     0     -12.142   2.341   0.591  0.00  0.00           H+0
HETATM  127  H   UNK     0     -13.531   1.292   1.189  0.00  0.00           H+0
HETATM  128  H   UNK     0     -14.268   2.826  -0.552  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.559   2.705  -2.805  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.430   1.364  -2.532  0.00  0.00           H+0
HETATM  131  H   UNK     0     -12.116   3.031  -1.811  0.00  0.00           H+0
HETATM  132  H   UNK     0     -15.482   1.266  -1.810  0.00  0.00           H+0
HETATM  133  H   UNK     0     -14.161   0.047  -1.741  0.00  0.00           H+0
HETATM  134  H   UNK     0     -15.079   0.447  -0.208  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.454  -2.374  -0.477  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.279  -2.508   1.135  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.762  -0.581  -2.133  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.637  -2.501  -2.188  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.313  -0.780  -2.379  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.786   1.575  -2.007  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.221  -0.886  -0.273  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.202   1.718  -1.414  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10   74   75                                             
CONECT   10    9   11   76   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   80   81                                             
CONECT   13   12   14   82   83                                             
CONECT   14   13   15   84   85                                             
CONECT   15   14   16   86   87                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   88   89                                             
CONECT   20   19   21   55   90                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   51   91                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   50   92                                             
CONECT   25   24   26   93   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28   29   33                                             
CONECT   28   27   97   98   99                                             
CONECT   29   27   30   50                                                  
CONECT   30   29   31  100                                                  
CONECT   31   30   32  101  102                                             
CONECT   32   31   33   38  103                                             
CONECT   33   32   34   27  104                                             
CONECT   34   33   35  105  106                                             
CONECT   35   34   36  107  108                                             
CONECT   36   35   37   38   41                                             
CONECT   37   36  109  110  111                                             
CONECT   38   36   39   32  112                                             
CONECT   39   38   40  113  114                                             
CONECT   40   39   41  115  116                                             
CONECT   41   40   42   36  117                                             
CONECT   42   41   43   44  118                                             
CONECT   43   42  119  120  121                                             
CONECT   44   42   45  122  123                                             
CONECT   45   44   46  124  125                                             
CONECT   46   45   47  126  127                                             
CONECT   47   46   48   49  128                                             
CONECT   48   47  129  130  131                                             
CONECT   49   47  132  133  134                                             
CONECT   50   29   24  135  136                                             
CONECT   51   22   52   53  137                                             
CONECT   52   51  138                                                       
CONECT   53   51   54   55  139                                             
CONECT   54   53  140                                                       
CONECT   55   53   56   20  141                                             
CONECT   56   55  142                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   15                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   22                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   37                                                            
CONECT  112   38                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   41                                                            
CONECT  118   42                                                            
CONECT  119   43                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   44                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   45                                                            
CONECT  126   46                                                            
CONECT  127   46                                                            
CONECT  128   47                                                            
CONECT  129   48                                                            
CONECT  130   48                                                            
CONECT  131   48                                                            
CONECT  132   49                                                            
CONECT  133   49                                                            
CONECT  134   49                                                            
CONECT  135   50                                                            
CONECT  136   50                                                            
CONECT  137   51                                                            
CONECT  138   52                                                            
CONECT  139   53                                                            
CONECT  140   54                                                            
CONECT  141   55                                                            
CONECT  142   56                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  292    0
END
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3D PDB for NP0004635 (BBGL-I)

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SMILES for NP0004635 (BBGL-I)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])OC(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0004635 (BBGL-I)
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
[(2R,3R,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoic acidGenerator
Cholesteryl 6-O-palmitoyl-beta-D-galactopyranosideMeSH
Cholesteryl 6-O-palmitoylgalactopyranosideMeSH
Chemical FormulaC49H86O7
Average Mass787.2200 Da
Monoisotopic Mass786.63736 Da
IUPAC Name[(2R,3R,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Traditional Name[(2R,3R,4S,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37?,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1
InChI KeyYPMUZVRAVKLKGC-IDLZYDTFSA-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
BorreliaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Cholesterol
    • 

  • Cholestane-skeleton
    • 

  • Steroidal glycoside
    • 

  • Diterpenoid
    • 

  • Saccharolipid
    • 

  • Terpene glycoside
    • 

  • Delta-5-steroid
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP9.31ALOGPS
logP12.26ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity226.62 m³·mol⁻¹ChemAxon
Polarizability98.25 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003327  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78436617  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68407777  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ben-Menachem G, Kubler-Kielb J, Coxon B, Yergey A, Schneerson R: A newly discovered cholesteryl galactoside from Borrelia burgdorferi. Proc Natl Acad Sci U S A. 2003 Jun 24;100(13):7913-8. doi: 10.1073/pnas.1232451100. Epub 2003 Jun 10. [PubMed:12799465  ]