NP-MRD: Showing NP-Card for Glycolipid G4 (NP0004392)

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Record Information

Version

2.0

Created at

2020-12-09 01:52:03 UTC

Updated at

2021-07-15 16:49:04 UTC

NP-MRD ID

NP0004392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycolipid G4

Provided By

NPAtlas

Description

Glycolipid G4 is found in Propionibacterium. Based on a literature review very few articles have been published on (2S)-1-(pentadecyloxy)-3-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117523D          

124124  0  0  0  0            999 V2000
   -9.8786    1.5746   -4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7799    2.3463   -3.6761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5504    1.8675   -2.2472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7977    2.0498   -1.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5901    1.5645   -0.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4572    2.3390    0.6065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2243    1.9295    2.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0910    2.7461    2.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8203    2.5343    1.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3467    1.0965    1.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0655    0.6138    3.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9993    1.4094    3.9308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6785    1.3353    3.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1616   -0.0801    3.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0556    2.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9874    0.3576    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.4343    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1495   -1.8348    0.1576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1534   -2.7001   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7688   -3.9823   -0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -4.1393   -1.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3807   -4.7601   -1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -6.1201   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3743   -6.6780   -0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -6.5136   -0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -6.8592   -2.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1590   -7.5693   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -5.8267   -3.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3298   -6.4276   -4.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -4.9131   -2.8591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3165   -5.7083   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.6236   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.8274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.2778    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.5086   -0.9779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6874   -0.0136   -0.8819 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8091    0.4108   -1.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1163   -0.2144   -1.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5802    0.1317   -0.0427 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7205    1.6167    0.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6812    2.2717   -0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0890    1.7959   -0.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6903    2.0181    0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6814    3.4896    1.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2913    3.6509    2.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7231    3.1759    2.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5451    3.9921    1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4716    5.4533    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8376    1.7721   -5.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7231    0.4863   -4.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8518    1.9051   -3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0052    3.4383   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353    2.2183   -4.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2378    0.8091   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6943    2.4766   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5975    1.4570   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0722    3.1298   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3242    0.4806   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5026    1.6457    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    2.0125    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6286    3.4154    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1468    2.1260    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647    0.8542    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    3.8185    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712    2.6080    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    3.1707    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447    2.8598    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    0.4292    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.0847    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    0.6079    3.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.4480    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    2.4919    4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    1.0823    4.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411    1.9978    3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.7411    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.4268    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553   -0.7408    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -1.0516    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.6575    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.0514   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.5385    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -2.2694    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618   -2.6358   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -2.1799   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -3.1717   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -6.2700   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -7.7652    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -6.2029    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -6.4457   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -7.5141   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -8.5158   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -5.2082   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -7.2119   -4.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -4.2107   -3.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -5.9304   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -2.1038   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.7731   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    0.2981    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.4689   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.1440   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.5225   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.3160   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    0.0574   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.2324    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.3600    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    1.7833    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    2.1053   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    3.3757   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    2.0471   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    0.6831   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    2.2167   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424    1.6909    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    1.4702    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    3.8456    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    4.1154    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6641    3.0239    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    4.6813    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    2.1019    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    3.3939    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    3.8585    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6018    3.6515    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    5.5504    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    5.9345    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913    5.9719    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 21  1  0  0  0  0
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M  END

     RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
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   -8.7799    2.3463   -3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5504    1.8675   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7977    2.0498   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    1.5645   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2243    1.9295    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    2.7461    2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    2.5343    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0655    0.6138    3.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    1.4094    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.3353    3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.0801    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117523D          

124124  0  0  0  0            999 V2000
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   10.5913    5.9719    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 30 21  1  0  0  0  0
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 48123  1  0  0  0  0
 48124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]([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])[H])C([H])([H])OC([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@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37+,38+,39-/m0/s1

> <INCHI_KEY>
KXVPTNXIMHJUIC-UWFVVKHLSA-N

> <FORMULA>
C39H76O9

> <MOLECULAR_WEIGHT>
689.028

> <EXACT_MASS>
688.548934027

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
82.53059840857588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(pentadecyloxy)-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
9.723916402333334

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206017300669

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210857060908852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108342232503

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
191.1556

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(pentadecyloxy)-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
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   -8.7799    2.3463   -3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7977    2.0498   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    1.5645   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8203    2.5343    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0655    0.6138    3.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    1.4094    3.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785    1.3353    3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.0801    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.0556    2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1534   -2.7001   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -3.9823   -0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3807   -4.7601   -1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -6.1201   -0.8630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3743   -6.6780   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -6.5136   -0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1590   -7.5693   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -5.8267   -3.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3165   -5.7083   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3238   -1.8274   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -2.2778    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.5086   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -0.0136   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.4108   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1163   -0.2144   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.1317   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205    1.6167    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812    2.2717   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890    1.7959   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903    2.0181    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    3.4896    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      -9.879   1.575  -4.333  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.780   2.346  -3.676  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.550   1.867  -2.247  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.798   2.050  -1.441  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.590   1.565  -0.037  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.457   2.339   0.607  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.224   1.930   2.043  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.091   2.746   2.604  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.820   2.534   1.845  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.347   1.097   1.851  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.066   0.614   3.254  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999   1.409   3.931  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.679   1.335   3.225  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.162  -0.080   3.207  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.816  -0.056   2.460  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.987   0.358   1.169  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.768  -0.434   0.381  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.149  -1.835   0.158  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.153  -2.700  -0.550  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.769  -3.982  -0.802  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.726  -4.139  -1.649  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.381  -4.760  -1.062  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.165  -6.120  -0.863  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.374  -6.678  -0.146  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.547  -6.514  -0.865  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.043  -6.859  -2.182  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.159  -7.569  -2.146  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.098  -5.827  -3.305  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.330  -6.428  -4.518  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.217  -4.913  -2.859  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.317  -5.708  -2.535  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.045  -1.624  -0.490  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.324  -1.827  -0.071  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.529  -2.278   1.072  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.464  -1.509  -0.978  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.687  -0.014  -0.882  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.809   0.411  -1.783  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.116  -0.214  -1.444  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.580   0.132  -0.043  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.721   1.617   0.144  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.681   2.272  -0.781  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.089   1.796  -0.685  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.690   2.018   0.689  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.681   3.490   1.055  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.291   3.651   2.417  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.723   3.176   2.491  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.545   3.992   1.509  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.472   5.453   1.863  0.00  0.00           C+0
HETATM   49  H   UNK     0      -9.838   1.772  -5.425  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.723   0.486  -4.172  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.852   1.905  -3.911  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.005   3.438  -3.636  0.00  0.00           H+0
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HETATM   60  H   UNK     0      -7.532   2.013   0.038  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.629   3.415   0.560  0.00  0.00           H+0
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HETATM   63  H   UNK     0      -7.965   0.854   2.077  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.395   3.818   2.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.971   2.608   3.700  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.990   3.171   2.248  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.945   2.860   0.804  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.111   0.429   1.412  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.402   1.085   1.283  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.009   0.608   3.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.769  -0.448   3.194  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.251   2.492   4.014  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.843   1.082   4.991  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.941   1.998   3.756  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.761   1.741   2.199  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.911  -0.427   4.235  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.855  -0.741   2.688  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.372  -1.052   2.598  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.165   0.658   3.046  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.795   0.051  -0.639  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.815  -0.539   0.696  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.917  -2.269   1.169  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.162  -2.636  -0.066  0.00  0.00           H+0
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HETATM   87  H   UNK     0       1.268  -7.765   0.054  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.518  -6.203   0.847  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.348  -6.446  -0.274  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.884  -7.514  -2.397  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.917  -8.516  -1.954  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.838  -5.208  -3.306  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.262  -7.212  -4.590  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.485  -4.211  -3.647  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.846  -5.930  -3.318  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.337  -2.104  -0.684  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.164  -1.773  -2.020  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.928   0.298   0.141  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.751   0.469  -1.236  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.479   0.144  -2.830  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.845   1.523  -1.750  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.025  -1.316  -1.494  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.858   0.057  -2.223  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.838  -0.232   0.666  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.553  -0.360   0.109  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.003   1.783   1.204  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.726   2.105  -0.005  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.582   3.376  -0.694  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.339   2.047  -1.826  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.067   0.683  -0.829  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.701   2.217  -1.483  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.742   1.691   0.643  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.107   1.470   1.445  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.619   3.846   1.149  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.134   4.115   0.274  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.664   3.024   3.109  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.258   4.681   2.773  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.819   2.102   2.327  0.00  0.00           H+0
HETATM  119  H   UNK     0      11.092   3.394   3.509  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.142   3.858   0.487  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.602   3.652   1.467  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.449   5.550   2.961  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.429   5.934   1.517  0.00  0.00           H+0
HETATM  124  H   UNK     0      10.591   5.972   1.456  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   32   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30   85                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26   86                                             
CONECT   24   23   25   87   88                                             
CONECT   25   24   89                                                       
CONECT   26   23   27   28   90                                             
CONECT   27   26   91                                                       
CONECT   28   26   29   30   92                                             
CONECT   29   28   93                                                       
CONECT   30   28   31   21   94                                             
CONECT   31   30   95                                                       
CONECT   32   18   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   96   97                                             
CONECT   36   35   37   98   99                                             
CONECT   37   36   38  100  101                                             
CONECT   38   37   39  102  103                                             
CONECT   39   38   40  104  105                                             
CONECT   40   39   41  106  107                                             
CONECT   41   40   42  108  109                                             
CONECT   42   41   43  110  111                                             
CONECT   43   42   44  112  113                                             
CONECT   44   43   45  114  115                                             
CONECT   45   44   46  116  117                                             
CONECT   46   45   47  118  119                                             
CONECT   47   46   48  120  121                                             
CONECT   48   47  122  123  124                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   48                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  248    0
END

RDKit          3D

124124  0  0  0  0  0  0  0  0999 V2000
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   -8.7799    2.3463   -3.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2243    1.9295    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3389    2.0471   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7011    2.2167   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7424    1.6909    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    1.4702    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192    3.8456    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    4.1154    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6641    3.0239    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577    4.6813    2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    2.1019    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920    3.3939    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    3.8585    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6018    3.6515    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    5.5504    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    5.9345    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913    5.9719    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-1-(Pentadecyloxy)-3-{[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoic acid	Generator

Chemical Formula

C₃₉H₇₆O₉

Average Mass

689.0280 Da

Monoisotopic Mass

688.54893 Da

IUPAC Name

(2S)-1-(pentadecyloxy)-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate

Traditional Name

(2S)-1-(pentadecyloxy)-3-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCOC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H76O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-45-31-33(32-46-39-38(44)37(43)36(42)34(30-40)48-39)47-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36-40,42-44H,3-32H2,1-2H3/t33-,34+,36+,37?,38+,39-/m0/s1

InChI Key

KXVPTNXIMHJUIC-UWFVVKHLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Propionibacterium	NPAtlas	12427753

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.15	ALOGPS
logP	9.72	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	191.16 m³·mol⁻¹	ChemAxon
Polarizability	82.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007922

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycolipid G4 (NP0004392)

MOL for NP0004392 (Glycolipid G4)

3D MOL for NP0004392 (Glycolipid G4)

3D SDF for NP0004392 (Glycolipid G4)

3D-SDF for NP0004392 (Glycolipid G4)

PDB for NP0004392 (Glycolipid G4)

3D PDB for NP0004392 (Glycolipid G4)

SMILES for NP0004392 (Glycolipid G4)

INCHI for NP0004392 (Glycolipid G4)

Structure for NP0004392 (Glycolipid G4)

3D Structure for NP0004392 (Glycolipid G4)