MiMeDB: Showing metabocard for Ustilipid E2 (MMDBc0013838)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:03:09 UTC

Update Date

2022-08-31 06:36:46 UTC

Metabolite ID

MMDBc0013838

Metabolite Identification

Common Name

Ustilipid E2

Description

Ustilipid E2 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. Ustilipid E2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107032D          

 52 52  0  0  1  0            999 V2000
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  1  0  0  0
 28 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36 24  2  0  0  0  0
 25 37  1  6  0  0  0
 26 38  1  1  0  0  0
 39 28  2  0  0  0  0
 40 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 20  1  0  0  0  0
 32 41  1  1  0  0  0
 42 23  1  0  0  0  0
 29 42  1  6  0  0  0
 43 24  1  0  0  0  0
 31 43  1  1  0  0  0
 44 27  1  0  0  0  0
 44 32  1  0  0  0  0
 45 28  1  0  0  0  0
 30 45  1  6  0  0  0
 25 46  1  6  0  0  0
 26 47  1  1  0  0  0
 27 48  1  6  0  0  0
 29 49  1  1  0  0  0
 30 50  1  6  0  0  0
 31 51  1  6  0  0  0
 32 52  1  6  0  0  0
M  END


  Mrv1652305152107032D          

 52 52  0  0  1  0            999 V2000
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  1  0  0  0
 28 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36 24  2  0  0  0  0
 25 37  1  6  0  0  0
 26 38  1  1  0  0  0
 39 28  2  0  0  0  0
 40 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 20  1  0  0  0  0
 32 41  1  1  0  0  0
 42 23  1  0  0  0  0
 29 42  1  6  0  0  0
 43 24  1  0  0  0  0
 31 43  1  1  0  0  0
 44 27  1  0  0  0  0
 44 32  1  0  0  0  0
 45 28  1  0  0  0  0
 30 45  1  6  0  0  0
 25 46  1  6  0  0  0
 26 47  1  1  0  0  0
 27 48  1  6  0  0  0
 29 49  1  1  0  0  0
 30 50  1  6  0  0  0
 31 51  1  6  0  0  0
 32 52  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013838

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CO)[C@]([H])(O)CO[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(=O)CCCCCCCCCCCCCCC)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(39)45-30-29(42-23(3)35)27(21-40-22(2)34)44-32(31(30)43-24(4)36)41-20-26(38)25(37)19-33/h25-27,29-33,37-38H,5-21H2,1-4H3/t25-,26+,27+,29+,30-,31-,32+/m0/s1

> <INCHI_KEY>
IDIRSFMMRWZPSD-OBWAJKOOSA-N

> <FORMULA>
C32H56O13

> <MOLECULAR_WEIGHT>
648.787

> <EXACT_MASS>
648.372091863

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.57946261980138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.004245522999999

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.375158992342847

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.049090384508723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9739137104125337

> <JCHEM_POLAR_SURFACE_AREA>
184.34999999999997

> <JCHEM_REFRACTIVITY>
159.9378

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.676  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.342 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.678 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.344 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.010 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      44.011 -16.170   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      37.343  -9.240   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.675 -11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      37.343 -18.480   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      41.344 -14.630   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      40.010 -18.480   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      30.675 -14.630   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      36.009 -11.550   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      37.343 -16.940   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.008 -13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      36.009 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      32.008 -16.940   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0      41.344 -17.710   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      40.010 -15.400   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      33.342 -13.090   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      32.008 -15.400   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      34.676 -15.400   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      33.342 -17.710   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      36.009 -17.710   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    1    6                                                       
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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   28                                                       
CONECT   19   25   33                                                       
CONECT   20   26   41                                                       
CONECT   21   27   40                                                       
CONECT   22    2   34   40                                                  
CONECT   23    3   35   42                                                  
CONECT   24    4   36   43                                                  
CONECT   25   19   26   37   46                                             
CONECT   26   20   25   38   47                                             
CONECT   27   21   29   44   48                                             
CONECT   28   18   39   45                                                  
CONECT   29   27   30   42   49                                             
CONECT   30   29   31   45   50                                             
CONECT   31   30   32   43   51                                             
CONECT   32   31   41   44   52                                             
CONECT   33   19                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   21   22                                                       
CONECT   41   20   32                                                       
CONECT   42   23   29                                                       
CONECT   43   24   31                                                       
CONECT   44   27   32                                                       
CONECT   45   28   30                                                       
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₅₆O₁₃

Average Mass

648.787

Monoisotopic Mass

648.372091863

IUPAC Name

(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

Traditional Name

(2R,3R,4S,5S,6R)-3,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)[C@]([H])(O)CO[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(OC(C)=O)[C@]([H])(OC(=O)CCCCCCCCCCCCCCC)[C@]1([H])OC(C)=O

InChI Identifier

InChI=1S/C32H56O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(39)45-30-29(42-23(3)35)27(21-40-22(2)34)44-32(31(30)43-24(4)36)41-20-26(38)25(37)19-33/h25-27,29-33,37-38H,5-21H2,1-4H3/t25-,26+,27+,29+,30-,31-,32+/m0/s1

InChI Key

IDIRSFMMRWZPSD-OBWAJKOOSA-N

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

Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.55	ALOGPS
logP	4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	184.35 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	159.94 m³·mol⁻¹	ChemAxon
Polarizability	73.58 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9040479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10865192

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Ustilipid E2 (MMDBc0013838)

MOL for #<Metabolite:0x00007fed15a35368>

3D MOL for #<Metabolite:0x00007fed15a35368>

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3D-SDF for #<Metabolite:0x00007fed15a35368>

PDB for #<Metabolite:0x00007fed15a35368>

3D PDB for #<Metabolite:0x00007fed15a35368>

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Structure for #<Metabolite:0x00007fed15a35368>

3D Structure for #<Metabolite:0x00007fed15a35368>