NP-MRD: Showing NP-Card for 11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid (NP0265261)

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Record Information

Version

2.0

Created at

2022-09-08 09:10:35 UTC

Updated at

2022-09-08 09:10:36 UTC

NP-MRD ID

NP0265261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid

Description

11-[(3-{[3-({3,4-Dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211102D          

 59 62  0  0  0  0            999 V2000
   -1.4708   -7.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -6.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -7.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -7.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -8.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -8.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -7.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -8.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -7.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -7.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -7.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -6.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -8.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -7.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321   -8.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4339   -8.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0284   -9.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303  -10.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155   -9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8118   -8.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4247   -7.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -7.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155   -6.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -7.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3971   -7.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1990   -8.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0008   -6.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934   -6.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4063   -5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6045   -5.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192   -5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2174   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0100   -4.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2082   -3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0008   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8118   -2.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6045   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1990   -2.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9916   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861   -2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1898   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9824   -1.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5953   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7934   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2082   -0.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2266   -2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6229   -4.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303   -4.3360    0.0000 O   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 40 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   -5.8455   -4.4431   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204   -3.4078   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -2.0500   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -2.3216   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.9032   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0696   -0.9592    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.2246    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.5151    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4446    1.8894    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    1.0224    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441    1.5904    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0902    2.8393   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363    3.3219   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7968    4.5453   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486    5.7105   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2265    6.3830    0.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8833    6.0317   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -1.5093   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.1008    0.2274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0985   -3.5238    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -4.4694    0.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0900   -5.7620    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -4.2094    1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6801   -4.2403    2.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -2.9086    1.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5040   -1.9899    2.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.2807    0.3628 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352   -1.2469    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578   -2.1215    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -2.5374   -0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5971   -4.0530   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -4.2175   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.9768   -2.1416 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7666   -2.2844   -2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.5038   -2.0893 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0440   -0.0497   -3.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.1627   -1.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0469    0.5819   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    1.7513    0.3278 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1834    2.8018   -0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    3.5926    0.6989 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8632    4.3767   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    2.7794    1.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6872    2.2027    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    2.7210    1.6546 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6977    3.1844    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0674    1.7931    0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2685    1.9495    1.7949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4848    0.9725    2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6409   -5.1910   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -3.7205   -3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -3.2517   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7011   -1.3929   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0460   -0.9321    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4787   -4.8053   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0265261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O20/c1-5-6-14-21(15-12-10-8-7-9-11-13-16-23(41)42)55-38-34(28(47)25(44)19(3)53-38)59-39-35(29(48)26(45)22(17-40)56-39)58-37-32(51)30(49)33(20(4)54-37)57-36-31(50)27(46)24(43)18(2)52-36/h18-22,24-40,43-51H,5-17H2,1-4H3,(H,41,42)

> <INCHI_KEY>
KALBJZVIHLVACU-UHFFFAOYSA-N

> <FORMULA>
C39H70O20

> <MOLECULAR_WEIGHT>
858.969

> <EXACT_MASS>
858.446044654

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.82582626279755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid

> <JCHEM_LOGP>
0.4826829030000024

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.868685072150122

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019602612433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674430892771

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
199.17420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.745 -13.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.225 -12.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.814 -13.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.924 -14.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.554 -15.996   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.075 -16.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.965 -15.355   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.485 -15.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.376 -14.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.896 -15.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.214 -14.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.693 -14.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.803 -13.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.283 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.392 -12.792   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.652 -15.355   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.404 -14.074   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.513 -15.141   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.143 -16.636   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.253 -17.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.883 -19.199   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.733 -17.277   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -13.842 -18.345   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.103 -15.782   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.582 -15.355   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.993 -14.714   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.363 -13.219   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.842 -12.792   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.952 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -16.432 -13.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.541 -14.501   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -17.171 -15.996   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.801 -11.938   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -18.281 -11.511   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -15.692 -10.870   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.062  -9.375   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -14.212 -11.297   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -13.103 -10.229   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.472  -8.735   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.952  -8.307   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.322  -6.813   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.801  -6.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.212  -5.745   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -14.582  -4.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -16.062  -3.823   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -17.171  -4.890   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -18.651  -4.463   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.761  -5.531   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -19.021  -2.968   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -20.500  -2.541   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -17.911  -1.901   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -18.281  -0.406   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -16.432  -2.328   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -15.322  -1.260   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.733  -6.172   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.623  -5.104   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -12.363  -7.667   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.883  -8.094   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   58                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46   55                                                  
CONECT   55   54                                                            
CONECT   56   44   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   40   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoate	Generator

Chemical Formula

C₃₉H₇₀O₂₀

Average Mass

858.9690 Da

Monoisotopic Mass

858.44604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC(CCCCCCCCCC(O)=O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C39H70O20/c1-5-6-14-21(15-12-10-8-7-9-11-13-16-23(41)42)55-38-34(28(47)25(44)19(3)53-38)59-39-35(29(48)26(45)22(17-40)56-39)58-37-32(51)30(49)33(20(4)54-37)57-36-31(50)27(46)24(43)18(2)52-36/h18-22,24-40,43-51H,5-17H2,1-4H3,(H,41,42)

InChI Key

KALBJZVIHLVACU-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Oligosaccharide
Saccharolipid
Long-chain fatty acid
O-glycosyl compound
Glycosyl compound
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162820112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid (NP0265261)

MOL for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

3D MOL for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

3D SDF for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

3D-SDF for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

PDB for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

3D PDB for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

SMILES for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

INCHI for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

Structure for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)

3D Structure for NP0265261 (11-[(3-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]pentadecanoic acid)