MiMeDB: Showing metabocard for Flavuside A (MMDBc0013502)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:48:19 UTC

Update Date

2022-08-31 06:36:19 UTC

Metabolite ID

MMDBc0013502

Metabolite Identification

Common Name

Flavuside A

Description

Flavuside A belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review very few articles have been published on Flavuside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106482D          

 64 64  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.8875    0.0000 O   0  0  0  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
   22.1486    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  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
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  1  0  0  0  0
 34  3  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  2  0  0  0  0
 35 33  1  0  0  0  0
 36 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  1  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 41  1  0  0  0  0
 35 44  1  6  0  0  0
 44 42  2  0  0  0  0
 45 32  1  0  0  0  0
 36 46  1  6  0  0  0
 37 47  1  1  0  0  0
 39 48  1  6  0  0  0
 40 49  1  6  0  0  0
 41 50  1  6  0  0  0
 42 51  1  4  0  0  0
 52 33  1  0  0  0  0
 43 52  1  1  0  0  0
 53 38  1  0  0  0  0
 53 43  1  0  0  0  0
 54 26  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 35 57  1  6  0  0  0
 36 58  1  1  0  0  0
 37 59  1  1  0  0  0
 38 60  1  6  0  0  0
 39 61  1  1  0  0  0
 40 62  1  6  0  0  0
 41 63  1  1  0  0  0
 43 64  1  6  0  0  0
M  END


  Mrv1652305152106482D          

 64 64  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8631    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.8875    0.0000 O   0  0  0  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
   22.1486    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  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
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 27  1  0  0  0  0
 34  3  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  2  0  0  0  0
 35 33  1  0  0  0  0
 36 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  1  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 37  1  0  0  0  0
 43 41  1  0  0  0  0
 35 44  1  6  0  0  0
 44 42  2  0  0  0  0
 45 32  1  0  0  0  0
 36 46  1  6  0  0  0
 37 47  1  1  0  0  0
 39 48  1  6  0  0  0
 40 49  1  6  0  0  0
 41 50  1  6  0  0  0
 42 51  1  4  0  0  0
 52 33  1  0  0  0  0
 43 52  1  1  0  0  0
 53 38  1  0  0  0  0
 53 43  1  0  0  0  0
 54 26  1  0  0  0  0
 55 29  1  0  0  0  0
 56 30  1  0  0  0  0
 35 57  1  6  0  0  0
 36 58  1  1  0  0  0
 37 59  1  1  0  0  0
 38 60  1  6  0  0  0
 39 61  1  1  0  0  0
 40 62  1  6  0  0  0
 41 63  1  1  0  0  0
 43 64  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013502

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCC\C([H])=C(/C)CCCCCCCC)=C(\[H])[C@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)[C@]([H])(O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-27-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-26-23-22-25-29-34(3)28-24-20-11-9-7-5-2/h26,29-30,35-41,43,45-50H,4-25,27-28,31-33H2,1-3H3,(H,44,51)/b30-26+,34-29+/t35-,36-,37+,38+,39+,40-,41+,43+/m0/s1

> <INCHI_KEY>
NKHXXBARFABFNY-IAXBHNTQSA-N

> <FORMULA>
C43H81NO9

> <MOLECULAR_WEIGHT>
756.119

> <EXACT_MASS>
755.591133192

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.67447129754028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,9-dien-2-yl]octadecanimidic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
9.813634649333336

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203429770637046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9740639007787895

> <JCHEM_PKA_STRONGEST_BASIC>
1.6763088293982582

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
214.80350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,9-dien-2-yl]octadecanimidic acid

> <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      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      62.683  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      54.681  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      61.349  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      60.016  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      58.682  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      57.348  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      56.015  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      54.681  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      52.013  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.347  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.013  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.012   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.679  14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.345   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.347  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.345   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.345  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.011  14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.678  13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.678  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678   7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.011  11.550   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      44.011   6.930   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      48.012  13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      46.679   5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      41.344   5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      44.011  16.170   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      41.344  14.630   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      41.344  11.550   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      42.678   9.240   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      44.011  10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      45.345  12.320   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      49.346   5.390   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      50.680  12.320   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      48.012   9.240   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      46.679   8.470   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      45.345   6.160   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      41.344   8.470   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      45.345  15.400   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      42.678  15.400   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      44.011  13.090   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      41.344  13.090   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      42.678  10.780   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   34                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   20                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   11   24                                                       
CONECT   21   19   27                                                       
CONECT   22   23   25                                                       
CONECT   23   22   26                                                       
CONECT   24   20   28                                                       
CONECT   25   22   29                                                       
CONECT   26   23   30   54                                                  
CONECT   27   21   31                                                       
CONECT   28   24   34                                                       
CONECT   29   25   34   55                                                  
CONECT   30   26   36   56                                                  
CONECT   31   27   37                                                       
CONECT   32   38   45                                                       
CONECT   33   35   52                                                       
CONECT   34    3   28   29                                                  
CONECT   35   33   36   44   57                                             
CONECT   36   30   35   46   58                                             
CONECT   37   31   42   47   59                                             
CONECT   38   32   39   53   60                                             
CONECT   39   38   40   48   61                                             
CONECT   40   39   41   49   62                                             
CONECT   41   40   43   50   63                                             
CONECT   42   37   44   51                                                  
CONECT   43   41   52   53   64                                             
CONECT   44   35   42                                                       
CONECT   45   32                                                            
CONECT   46   36                                                            
CONECT   47   37                                                            
CONECT   48   39                                                            
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   33   43                                                       
CONECT   53   38   43                                                       
CONECT   54   26                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   43                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₈₁NO₉

Average Mass

756.119

Monoisotopic Mass

755.591133192

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,9-dien-2-yl]octadecanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3S,4E,9E)-3-hydroxy-10-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,9-dien-2-yl]octadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC\C([H])=C(/C)CCCCCCCC)=C(\[H])[C@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)[C@]([H])(O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-27-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-26-23-22-25-29-34(3)28-24-20-11-9-7-5-2/h26,29-30,35-41,43,45-50H,4-25,27-28,31-33H2,1-3H3,(H,44,51)/b30-26+,34-29+/t35-,36-,37+,38+,39+,40-,41+,43+/m0/s1

InChI Key

NKHXXBARFABFNY-IAXBHNTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Organonitrogen 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	0.0026 g/L	ALOGPS
logP	7.24	ALOGPS
logP	9.81	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	214.8 m³·mol⁻¹	ChemAxon
Polarizability	93.67 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_2_8) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

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

28289158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53494889

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 Flavuside A (MMDBc0013502)

MOL for #<Metabolite:0x00007fdb50775ff0>

3D MOL for #<Metabolite:0x00007fdb50775ff0>

3D SDF for #<Metabolite:0x00007fdb50775ff0>

3D-SDF for #<Metabolite:0x00007fdb50775ff0>

PDB for #<Metabolite:0x00007fdb50775ff0>

3D PDB for #<Metabolite:0x00007fdb50775ff0>

SMILES for #<Metabolite:0x00007fdb50775ff0>

INCHI for #<Metabolite:0x00007fdb50775ff0>

Structure for #<Metabolite:0x00007fdb50775ff0>

3D Structure for #<Metabolite:0x00007fdb50775ff0>