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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:54:57 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034120

Secondary Accession Numbers

HMDB34120

Metabolite Identification

Common Name

Lusitanicoside

Description

Lusitanicoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Lusitanicoside has been detected, but not quantified in, fruits and sweet marjorams (Origanum majorana). This could make lusitanicoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lusitanicoside.

Structure

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


  Mrv0541 05061307352D          

 31 33  0  0  0  0            999 V2000
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.8579    3.3000    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    0.7145    4.5375    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0034120
     RDKit          3D
Lusitanicoside
 61 63  0  0  0  0  0  0  0  0999 V2000
    8.1058   -1.6347    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.1172    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -1.4504   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -1.0593   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.1848    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.5543   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.3152   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    0.0177   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.1919   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.8521    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.6646    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.7269    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.5084    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.1280    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -0.2999    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -0.9107    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.0528    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -1.3875    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.3518   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.9791   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.3881   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -1.5568    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.3280    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    3.0362   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    3.9615    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8859   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.5202   -2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.7070   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.1941   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5802   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -1.9607   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -2.1419    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -0.7267    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -3.0295    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.5442   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -2.1494   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    0.8928    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.5566    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.9449   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.2491   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.5044    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    2.0731    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.4483    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -1.8123    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    0.2448    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769   -0.6884    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.8244    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.1807   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -0.2903   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.6314   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.6188   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5989    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -3.1567    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    3.3980    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    3.8831   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.8190   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.8005   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.8733   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.7550   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2562   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -2.9475   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  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  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 28  9  1  0
 22 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
M  END


  Mrv0541 05061307352D          

 31 33  0  0  0  0            999 V2000
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.8579    3.3000    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    0.7145    4.5375    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 30 12  1  0  0  0  0
 30 21  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034120

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3

> <INCHI_KEY>
DAELTTGCCPRYTP-UHFFFAOYSA-N

> <FORMULA>
C21H30O10

> <MOLECULAR_WEIGHT>
442.4569

> <EXACT_MASS>
442.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.903230347489924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-({3,4,5-trihydroxy-6-[4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.22374254499999952

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439596716839798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912078521187789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
105.34019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-({3,4,5-trihydroxy-6-[4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034120
     RDKit          3D
Lusitanicoside
 61 63  0  0  0  0  0  0  0  0999 V2000
    8.1058   -1.6347    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.1172    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -1.4504   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -1.0593   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.1848    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.5543   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.3152   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    0.0177   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.1919   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.8521    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.6646    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.7269    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.5084    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.1280    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -0.2999    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -0.9107    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.0528    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -1.3875    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.3518   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.9791   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.3881   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -1.5568    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.3280    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    3.0362   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    3.9615    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8859   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.5202   -2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.7070   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.1941   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5802   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -1.9607   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -2.1419    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -0.7267    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -3.0295    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.5442   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -2.1494   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    0.8928    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.5566    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.9449   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.2491   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.5044    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    2.0731    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.4483    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -1.8123    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    0.2448    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769   -0.6884    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.8244    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.1807   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -0.2903   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.6314   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.6188   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5989    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -3.1567    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    3.3980    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    3.8831   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.8190   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.8005   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.8733   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.7550   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2562   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -2.9475   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  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  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 28  9  1  0
 22 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   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  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  20.020   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3   11                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   13   28                                                       
CONECT   10    2   14   29                                                  
CONECT   11    4    5    6                                                  
CONECT   12    7    8   30                                                  
CONECT   13    9   15   31                                                  
CONECT   14   10   16   22                                                  
CONECT   15   13   17   23                                                  
CONECT   16   14   18   24                                                  
CONECT   17   15   19   25                                                  
CONECT   18   16   20   26                                                  
CONECT   19   17   21   27                                                  
CONECT   20   18   28   29                                                  
CONECT   21   19   30   31                                                  
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    9   20                                                       
CONECT   29   10   20                                                       
CONECT   30   12   21                                                       
CONECT   31   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0034120
HETATM    1  C1  UNL     1       8.106  -1.635   2.041  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.282  -2.117   1.122  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.081  -1.450  -0.191  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.662  -1.059  -0.380  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.248   0.185   0.034  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.931   0.554  -0.138  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.038  -0.315  -0.718  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.725   0.018  -0.903  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.047   1.192  -0.585  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.096   0.852   0.365  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.017   1.665   0.370  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.696   1.727   1.703  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.150   0.508   2.179  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.082  -0.128   1.415  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.278  -0.300   2.133  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.262  -0.911   1.412  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.515  -0.053   1.280  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.892  -1.388   0.059  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.003  -0.352  -0.894  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.534  -1.979  -0.082  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.607  -3.388  -0.100  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.648  -1.557   1.052  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.910  -2.328   2.180  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.640   3.036  -0.146  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.658   3.962   0.060  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.491   2.886  -1.646  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.753   2.520  -2.132  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.431   1.707  -1.867  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.506   2.194  -2.643  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.488  -1.580  -1.131  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.790  -1.961  -0.968  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.227  -2.142   2.979  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.652  -0.727   1.835  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.720  -3.029   1.305  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.720  -0.544  -0.211  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.391  -2.149  -0.979  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.939   0.893   0.498  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.596   1.557   0.195  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.701   1.945  -0.120  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.730   1.249  -0.369  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.477   2.504   1.721  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.924   2.073   2.451  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.335   0.448   0.530  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.596  -1.812   2.008  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.922   0.245   2.265  1.00  0.00           H  
HETATM   46  H15 UNL     1      -7.277  -0.688   0.784  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.344   0.824   0.626  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.633  -2.181  -0.242  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.981  -0.290  -1.112  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.022  -1.631  -1.027  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.070  -3.619  -0.967  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.605  -1.599   0.725  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.402  -3.157   1.915  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.328   3.398   0.252  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.318   3.883  -0.684  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.126   3.819  -2.122  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.685   1.801  -2.830  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.076   0.873  -2.380  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.043   2.755  -2.010  1.00  0.00           H  
HETATM   60  H29 UNL     1       2.766  -2.256  -1.589  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.144  -2.947  -1.290  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   34
CONECT    3    4   35   36
CONECT    4    5    5   31
CONECT    5    6   37
CONECT    6    7    7   38
CONECT    7    8   30
CONECT    8    9
CONECT    9   10   28   39
CONECT   10   11
CONECT   11   12   24   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   22   43
CONECT   15   16
CONECT   16   17   18   44
CONECT   17   45   46   47
CONECT   18   19   20   48
CONECT   19   49
CONECT   20   21   22   50
CONECT   21   51
CONECT   22   23   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   28   56
CONECT   27   57
CONECT   28   29   58
CONECT   29   59
CONECT   30   31   31   60
CONECT   31   61
END

HMDB0034120
     RDKit          3D
Lusitanicoside
 61 63  0  0  0  0  0  0  0  0999 V2000
    8.1058   -1.6347    2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819   -2.1172    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0806   -1.4504   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -1.0593   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    0.1848    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.5543   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.3152   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    0.0177   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.1919   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.8521    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.6646    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961    1.7269    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    0.5084    2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.1280    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -0.2999    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -0.9107    1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.0528    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -1.3875    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -0.3518   -0.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.9791   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.3881   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -1.5568    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.3280    2.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    3.0362   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582    3.9615    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906    2.8859   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    2.5202   -2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    1.7070   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.1941   -2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.5802   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895   -1.9607   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -2.1419    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -0.7267    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -3.0295    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.5442   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909   -2.1494   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    0.8928    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.5566    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.9449   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    1.2491   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.5044    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    2.0731    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.4483    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -1.8123    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    0.2448    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769   -0.6884    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    0.8244    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -2.1807   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808   -0.2903   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -1.6314   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696   -3.6188   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5989    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -3.1567    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    3.3980    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    3.8831   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    3.8190   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    1.8005   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    0.8733   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.7550   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2562   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -2.9475   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  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  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  7 30  1  0
 30 31  2  0
 31  4  1  0
 28  9  1  0
 22 14  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₁₀

Average Molecular Weight

442.4569

Monoisotopic Molecular Weight

442.18389718

IUPAC Name

2-methyl-6-({3,4,5-trihydroxy-6-[4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)oxane-3,4,5-triol

Traditional Name

2-methyl-6-({3,4,5-trihydroxy-6-[4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3

InChI Key

DAELTTGCCPRYTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034120)
Cytoplasm (HMDB: HMDB0034120)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034120)

Source

Exogenous

Food

Food (HMDB: HMDB0034120)

Herb and spice

Herb

Sweet marjoram (FooDB: FOOD00122)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034120)

Not Available

Nutrient (HMDB: HMDB0034120)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188.5 °C	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	8.87 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.22	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.34 m³·mol⁻¹	ChemAxon
Polarizability	44.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.822	31661259
DarkChem	[M-H]-	197.171	31661259
DeepCCS	[M+H]+	195.31	30932474
DeepCCS	[M-H]-	192.952	30932474
DeepCCS	[M-2H]-	227.066	30932474
DeepCCS	[M+Na]+	202.434	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.3	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lusitanicoside	CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	3921.9	Standard polar	33892256
Lusitanicoside	CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	3771.4	Standard non polar	33892256
Lusitanicoside	CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	3739.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lusitanicoside,1TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3573.2	Semi standard non polar	33892256
Lusitanicoside,1TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3565.4	Semi standard non polar	33892256
Lusitanicoside,1TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3570.9	Semi standard non polar	33892256
Lusitanicoside,1TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3536.6	Semi standard non polar	33892256
Lusitanicoside,1TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C1	3524.9	Semi standard non polar	33892256
Lusitanicoside,1TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C1	3570.7	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3559.1	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3558.0	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3513.2	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3528.2	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3527.4	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3527.9	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O)C=C1	3535.0	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3513.1	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3538.8	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3567.8	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3566.3	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3545.2	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3503.4	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3514.9	Semi standard non polar	33892256
Lusitanicoside,2TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3566.3	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C)C=C1	3500.6	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3568.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O)C=C1	3465.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3477.4	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3514.6	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3477.1	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3464.5	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #16	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3491.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #17	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O)C=C1	3485.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #18	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3492.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #19	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3492.9	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3511.0	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #20	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O)C=C1	3516.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3537.5	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3527.8	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3516.7	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3499.5	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3479.1	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3525.1	Semi standard non polar	33892256
Lusitanicoside,3TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3510.2	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	3470.5	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3484.7	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	3417.6	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3417.7	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3426.5	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3406.5	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	3445.5	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3458.6	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3437.9	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3469.9	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3448.4	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3506.9	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3454.1	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3424.3	Semi standard non polar	33892256
Lusitanicoside,4TMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3445.1	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3431.1	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3411.3	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3423.8	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3425.2	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3409.7	Semi standard non polar	33892256
Lusitanicoside,5TMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3400.6	Semi standard non polar	33892256
Lusitanicoside,6TMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3425.2	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3842.1	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3820.9	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3837.0	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3805.6	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C=C1	3786.6	Semi standard non polar	33892256
Lusitanicoside,1TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O)C=C1	3836.5	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4025.2	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4021.0	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3967.8	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3980.1	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3979.4	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3977.9	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O)C=C1	3988.8	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3974.6	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3994.6	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4035.3	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4022.9	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4003.8	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3962.6	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3973.0	Semi standard non polar	33892256
Lusitanicoside,2TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4019.6	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4152.3	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)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=C1	4215.0	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4137.8	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4127.3	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4172.2	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4141.6	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4134.7	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #16	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[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=C1	4135.3	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #17	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4149.1	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #18	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4137.1	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #19	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4145.0	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4138.1	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #20	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	4153.4	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4195.2	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4180.3	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4147.7	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4160.5	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4143.6	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[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=C1	4159.6	Semi standard non polar	33892256
Lusitanicoside,3TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[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=C1	4140.7	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #1	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4317.0	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #10	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O[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=C1	4333.2	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #11	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4320.5	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #12	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4318.9	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #13	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[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=C1	4315.5	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #14	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[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=C1	4306.7	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #15	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4322.5	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #2	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4348.9	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #3	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4332.2	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #4	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[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=C1	4343.1	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #5	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[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=C1	4322.4	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #6	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)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=C1	4375.7	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #7	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[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=C1	4338.4	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #8	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[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=C1	4320.7	Semi standard non polar	33892256
Lusitanicoside,4TBDMS,isomer #9	C=CCC1=CC=C(OC2OC(COC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)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=C1	4350.2	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 - Lusitanicoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05e9-6693600000-18a848eeea19cc4ed121	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lusitanicoside GC-MS (3 TMS) - 70eV, Positive	splash10-0006-4635019000-a91bcd1974049641f23c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lusitanicoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lusitanicoside GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lusitanicoside GC-MS ("Lusitanicoside,4TBDMS,#8" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 10V, Positive-QTOF	splash10-002r-0910500000-991823fb41b60aaf9508	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 20V, Positive-QTOF	splash10-000i-0900000000-27efa4e586480be13e1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 40V, Positive-QTOF	splash10-00kr-2900000000-82d71faac1cdd1926ef6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 10V, Negative-QTOF	splash10-001l-3931600000-b0cf3448378be337f9f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 20V, Negative-QTOF	splash10-001i-1900000000-53517d96a9bf83056d5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 40V, Negative-QTOF	splash10-001i-2900000000-57160af0fb56ca8014d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 10V, Positive-QTOF	splash10-0a4i-0900100000-c888809c106a6be8dfd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 20V, Positive-QTOF	splash10-004s-1920000000-54bf0c177fd966cfc7e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 40V, Positive-QTOF	splash10-05mx-5910000000-da4449da37b78210adcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 10V, Negative-QTOF	splash10-001l-0902500000-c4bb15864678a42f3cfd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 20V, Negative-QTOF	splash10-001i-4926200000-4f49ed4700bf878c7251	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lusitanicoside 40V, Negative-QTOF	splash10-0a59-2900000000-2f53389cbbf2728f4e08	2021-09-23	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484591

PDB ID

Not Available

ChEBI ID

Not Available

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 Lusitanicoside (HMDB0034120)

MOL for HMDB0034120 (Lusitanicoside)

3D MOL for HMDB0034120 (Lusitanicoside)

3D SDF for HMDB0034120 (Lusitanicoside)

3D-SDF for HMDB0034120 (Lusitanicoside)

PDB for HMDB0034120 (Lusitanicoside)

3D PDB for HMDB0034120 (Lusitanicoside)

SMILES for HMDB0034120 (Lusitanicoside)

INCHI for HMDB0034120 (Lusitanicoside)

Structure for HMDB0034120 (Lusitanicoside)

3D Structure for HMDB0034120 (Lusitanicoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra