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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:40:32 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036523

Secondary Accession Numbers

HMDB36523

Metabolite Identification

Common Name

Licoagroside B

Description

Licoagroside B 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 Licoagroside B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 05061309112D          

 30 31  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27  8  1  0  0  0  0
 28  7  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 17  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
M  END

HMDB0036523
     RDKit          3D
Licoagroside B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4478   -0.9398   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.5860   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.4080   -1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -3.0287   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -2.7852    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.9307    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -1.7000    2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.2979    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.4173    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.9668    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.6968    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.8516    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.7989    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    2.4346   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.2668   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.4239    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.0439   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.2687   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -0.3652   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.3140   -3.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.4760   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -2.7245   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -2.8973   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.7817   -3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.1648    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    1.0536    3.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.4672    3.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    3.5509    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.2254    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    0.1919    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.0236   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.4548   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1468   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -3.7091   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -3.2703    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.1400    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.8458    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    3.8525    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7820    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.0555   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.8619   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6846   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.9114   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.8644   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.4461   -3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.5329   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.5074   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -4.2442   -3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    3.0450    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.7331    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5881    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.3953    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.2853    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.3322    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  8  2  2  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

  Mrv0541 05061309112D          

 30 31  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27  8  1  0  0  0  0
 28  7  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 17  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036523

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
WCVUIHQUPRXYKT-UHFFFAOYSA-N

> <FORMULA>
C18H24O12

> <MOLECULAR_WEIGHT>
432.376

> <EXACT_MASS>
432.126776232

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.336846987754306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.8384769570000008

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200338125491346

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753163151531036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
96.78079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036523
     RDKit          3D
Licoagroside B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4478   -0.9398   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.5860   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.4080   -1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -3.0287   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -2.7852    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.9307    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -1.7000    2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.2979    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.4173    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.9668    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.6968    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.8516    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.7989    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    2.4346   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.2668   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.4239    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.0439   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.2687   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -0.3652   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.3140   -3.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.4760   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -2.7245   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -2.8973   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.7817   -3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.1648    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    1.0536    3.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.4672    3.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    3.5509    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.2254    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    0.1919    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.0236   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.4548   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1468   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -3.7091   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -3.2703    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.1400    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.8458    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    3.8525    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7820    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.0555   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.8619   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6846   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.9114   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.8644   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.4461   -3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.5329   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.5074   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -4.2442   -3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    3.0450    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.7331    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5881    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.3953    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.2853    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.3322    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  8  2  2  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  14.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  19.250   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  19.250   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.564  17.504   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   18                                                            
CONECT    3    4    9                                                       
CONECT    4    3   27                                                       
CONECT    5   11   18                                                       
CONECT    6   12   18                                                       
CONECT    7   10   28                                                       
CONECT    8    1   16   27                                                  
CONECT    9    3   16   19                                                  
CONECT   10    7   13   29                                                  
CONECT   11    5   20   21                                                  
CONECT   12    6   22   28                                                  
CONECT   13   10   14   23                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   17   25                                                  
CONECT   16    8    9   30                                                  
CONECT   17   15   29   30                                                  
CONECT   18    2    5    6   26                                             
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   18                                                            
CONECT   27    4    8                                                       
CONECT   28    7   12                                                       
CONECT   29   10   17                                                       
CONECT   30   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0036523
HETATM    1  C1  UNL     1      -1.448  -0.940  -1.780  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.584  -1.586  -1.085  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.382  -2.408  -1.706  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.398  -3.029  -1.216  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.669  -2.785   0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.872  -1.931   0.861  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.102  -1.700   2.082  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.796  -1.298   0.271  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.958  -0.417   0.972  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.230   0.967   1.070  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.203   1.697   0.569  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.084   1.852   1.327  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.927   2.799   0.720  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.431   2.435  -0.528  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.126   1.267  -0.800  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.342   0.424   0.102  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.612   1.044  -2.187  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.353  -0.269  -2.314  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.527  -0.365  -1.412  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.841  -0.314  -3.657  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.472  -1.476  -2.188  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.250  -2.724  -2.303  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.344  -2.897  -1.676  1.00  0.00           O  
HETATM   24  O9  UNL     1       2.852  -3.782  -3.094  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.305   2.165   2.785  1.00  0.00           C  
HETATM   26  O10 UNL     1       0.007   1.054   3.541  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.761   2.467   3.001  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.241   3.551   2.312  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.502   1.225   2.538  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.027   0.192   3.350  1.00  0.00           O  
HETATM   31  H1  UNL     1      -0.559  -1.024  -1.143  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.310  -1.455  -2.778  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.640   0.147  -1.916  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.058  -3.709  -1.728  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.514  -3.270   0.627  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.190   1.140   0.523  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.439   0.846   1.304  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.543   3.852   0.700  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.808   2.782   1.430  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.811   1.055  -2.922  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.321   1.862  -2.423  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.890   0.685  -1.212  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.344  -0.911  -0.471  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.363  -0.864  -1.939  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.804  -0.446  -3.629  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.929  -1.533  -1.213  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.706  -1.507  -3.016  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.509  -4.244  -3.743  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.329   3.045   3.034  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.934   0.733   3.433  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.974   2.588   4.077  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.996   3.395   1.726  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.590   1.285   2.683  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.415   0.332   4.238  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    8    8
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6   35
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10
CONECT   10   11   29   36
CONECT   11   12
CONECT   12   13   25   37
CONECT   13   14   38   39
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   40   41
CONECT   18   19   20   21
CONECT   19   42   43   44
CONECT   20   45
CONECT   21   22   46   47
CONECT   22   23   23   24
CONECT   24   48
CONECT   25   26   27   49
CONECT   26   50
CONECT   27   28   29   51
CONECT   28   52
CONECT   29   30   53
CONECT   30   54
END

HMDB0036523
     RDKit          3D
Licoagroside B
 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4478   -0.9398   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -1.5860   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -2.4080   -1.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -3.0287   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -2.7852    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -1.9307    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -1.7000    2.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -1.2979    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.4173    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.9668    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.6968    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842    1.8516    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    2.7989    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    2.4346   -0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.2668   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    0.4239    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    1.0439   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -0.2687   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266   -0.3652   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.3140   -3.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.4760   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -2.7245   -2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -2.8973   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.7817   -3.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.1648    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    1.0536    3.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.4672    3.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    3.5509    2.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.2254    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    0.1919    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.0236   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101   -1.4548   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.1468   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -3.7091   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -3.2703    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.1400    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385    0.8458    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    3.8525    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    2.7820    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    1.0555   -2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.8619   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6846   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.9114   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.8644   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.4461   -3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -1.5329   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -1.5074   -3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -4.2442   -3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290    3.0450    3.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.7331    3.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5881    4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    3.3953    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.2853    2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.3322    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  8  2  2  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoate	HMDB

Chemical Formula

C₁₈H₂₄O₁₂

Average Molecular Weight

432.376

Monoisotopic Molecular Weight

432.126776232

IUPAC Name

3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1

InChI Identifier

InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)

InChI Key

WCVUIHQUPRXYKT-UHFFFAOYSA-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
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Oxacycle
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Acetal
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036523)
Cytoplasm (HMDB: HMDB0036523)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036523)

Source

Exogenous

Exogenous (HMDB: HMDB0036523)

Food

Food (HMDB: HMDB0036523)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036523)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036523)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.78 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.011	31661259
DarkChem	[M-H]-	190.197	31661259
DeepCCS	[M+H]+	194.649	30932474
DeepCCS	[M-H]-	192.292	30932474
DeepCCS	[M-2H]-	225.888	30932474
DeepCCS	[M+Na]+	201.497	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.9	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoagroside B	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1	4340.5	Standard polar	33892256
Licoagroside B	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1	3108.4	Standard non polar	33892256
Licoagroside B	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1	3521.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoagroside B,1TMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3410.9	Semi standard non polar	33892256
Licoagroside B,1TMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3373.4	Semi standard non polar	33892256
Licoagroside B,1TMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(=O)C=CO1	3431.0	Semi standard non polar	33892256
Licoagroside B,1TMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3420.7	Semi standard non polar	33892256
Licoagroside B,1TMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3422.3	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3297.4	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #10	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3404.4	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=O)C=CO1	3372.9	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3354.2	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3376.5	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=O)C=CO1	3332.1	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #6	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3353.6	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #7	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3321.2	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #8	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3404.3	Semi standard non polar	33892256
Licoagroside B,2TMS,isomer #9	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3415.8	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=O)C=CO1	3287.9	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #10	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3425.4	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3307.7	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3281.9	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3353.3	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3378.0	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #6	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3353.5	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #7	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3314.6	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #8	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3348.0	Semi standard non polar	33892256
Licoagroside B,3TMS,isomer #9	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3310.8	Semi standard non polar	33892256
Licoagroside B,4TMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=O)C=CO1	3324.8	Semi standard non polar	33892256
Licoagroside B,4TMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=O)C=CO1	3345.2	Semi standard non polar	33892256
Licoagroside B,4TMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3310.2	Semi standard non polar	33892256
Licoagroside B,4TMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3366.8	Semi standard non polar	33892256
Licoagroside B,4TMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3301.0	Semi standard non polar	33892256
Licoagroside B,5TMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=O)C=CO1	3330.0	Semi standard non polar	33892256
Licoagroside B,1TBDMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3662.4	Semi standard non polar	33892256
Licoagroside B,1TBDMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3636.4	Semi standard non polar	33892256
Licoagroside B,1TBDMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C=CO1	3691.9	Semi standard non polar	33892256
Licoagroside B,1TBDMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	3697.0	Semi standard non polar	33892256
Licoagroside B,1TBDMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	3681.0	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=O)C=CO1	3814.8	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #10	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	3871.7	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C=CO1	3849.0	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	3867.4	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	3839.6	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C=CO1	3836.6	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #6	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	3853.0	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #7	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	3828.2	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #8	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	3891.1	Semi standard non polar	33892256
Licoagroside B,2TBDMS,isomer #9	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	3892.1	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=O)C=CO1	4025.8	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #10	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4062.7	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	4044.5	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4009.0	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	4086.4	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4081.9	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #6	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4063.4	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #7	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	4044.7	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #8	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4066.9	Semi standard non polar	33892256
Licoagroside B,3TBDMS,isomer #9	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4025.9	Semi standard non polar	33892256
Licoagroside B,4TBDMS,isomer #1	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=O)C=CO1	4199.2	Semi standard non polar	33892256
Licoagroside B,4TBDMS,isomer #2	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4215.4	Semi standard non polar	33892256
Licoagroside B,4TBDMS,isomer #3	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4180.2	Semi standard non polar	33892256
Licoagroside B,4TBDMS,isomer #4	CC1=C(OC2OC(COC(=O)CC(C)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4237.0	Semi standard non polar	33892256
Licoagroside B,4TBDMS,isomer #5	CC1=C(OC2OC(COC(=O)CC(C)(O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=O)C=CO1	4184.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-5986400000-e2058ff08e61730111b2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside B GC-MS (3 TMS) - 70eV, Positive	splash10-001i-5444059000-09837d89d5657af4079c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagroside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoagroside B 6V, Positive-QTOF	splash10-004i-0900100000-4726616aa51d22f9c152	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoagroside B 6V, Negative-QTOF	splash10-004j-4900200000-374ee0569dac74772341	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Licoagroside B 6V, Positive-QTOF	splash10-004i-0900100000-9b84304bc48d2380af3e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 10V, Positive-QTOF	splash10-00or-1924400000-69edc95f14e38d6b6915	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 20V, Positive-QTOF	splash10-004i-1901000000-b2668ed60e23698c71b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 40V, Positive-QTOF	splash10-00or-7910000000-4c78c357dbda4f970d33	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 10V, Negative-QTOF	splash10-02el-1913200000-74f33ba0c1413854a8fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 20V, Negative-QTOF	splash10-02vl-6900000000-42da5bcda15721db0348	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 40V, Negative-QTOF	splash10-01td-7900000000-8cae929dcaca8d6a3399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 10V, Negative-QTOF	splash10-004i-1849500000-916f33eb46478f68c159	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 20V, Negative-QTOF	splash10-0ar3-5931000000-524aef752e519dc66664	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 40V, Negative-QTOF	splash10-002f-9600000000-d57fa8420df327d45ce6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 10V, Positive-QTOF	splash10-004j-5922100000-3e38d4aefc5302c273ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 20V, Positive-QTOF	splash10-056s-9710000000-01af93d9f9e5ace1b32b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagroside B 40V, Positive-QTOF	splash10-03di-6910000000-01e0c8013fe9abaf410b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015423

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

73880679

PDB ID

Not Available

ChEBI ID

41132

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Licoagroside B (HMDB0036523)

MOL for HMDB0036523 (Licoagroside B)

3D MOL for HMDB0036523 (Licoagroside B)

3D SDF for HMDB0036523 (Licoagroside B)

3D-SDF for HMDB0036523 (Licoagroside B)

PDB for HMDB0036523 (Licoagroside B)

3D PDB for HMDB0036523 (Licoagroside B)

SMILES for HMDB0036523 (Licoagroside B)

INCHI for HMDB0036523 (Licoagroside B)

Structure for HMDB0036523 (Licoagroside B)

3D Structure for HMDB0036523 (Licoagroside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra