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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:52:19 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040341

Secondary Accession Numbers

HMDB40341

Metabolite Identification

Common Name

Lavandulifolioside

Description

Lavandulifolioside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Lavandulifolioside has been detected, but not quantified in, root vegetables. This could make lavandulifolioside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lavandulifolioside.

Structure

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


  Mrv0541 05061311462D          

 53 57  0  0  0  0            999 V2000
    4.2868   -4.9500    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
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
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  9  8  1  0  0  0  0
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 47 33  1  0  0  0  0
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 52 34  1  0  0  0  0
 53 31  1  0  0  0  0
 53 32  1  0  0  0  0
M  END

HMDB0040341
     RDKit          3D
Lavandulifolioside
 97101  0  0  0  0  0  0  0  0999 V2000
    1.1265   -2.6631    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.5554    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.3006    2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.2719    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.5443    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.0463    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.6209    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.9453    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9886   -0.5006    3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1206    0.7886   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52 96  1  0
 53 97  1  0
M  END


  Mrv0541 05061311462D          

 53 57  0  0  0  0            999 V2000
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  5  2  2  0  0  0  0
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  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040341

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4-

> <INCHI_KEY>
UDHCHDJLZGYDDM-DAXSKMNVSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.7018

> <EXACT_MASS>
756.247679226

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90009546922587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.32107534333333354

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64309781252275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.01017756257783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979285956

> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004

> <JCHEM_REFRACTIVITY>
174.8539000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040341
     RDKit          3D
Lavandulifolioside
 97101  0  0  0  0  0  0  0  0999 V2000
    1.1265   -2.6631    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.5554    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.3006    2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.2719    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.5443    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.0463    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.6209    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.9453    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    0.1700    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.6141    2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.5006    3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -1.3751    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -2.8103    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -3.5923    4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -4.9247    3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -5.5097    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -6.8453    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -4.7271    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -5.3250    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.4012    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.1933    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.7886   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.2530   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    1.3056   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.1800   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.0407   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.9990   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.0886   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1404   -3.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.2915   -4.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.0641   -4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.8921   -3.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    3.1891   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    3.6673   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    4.9527   -3.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    2.8324   -4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    3.3309   -4.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.5747   -4.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.5785    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    1.8585    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.6493   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    3.8276   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    4.3089    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    4.9170    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    6.0575   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    3.8922    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    4.5123   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    3.0959   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    3.8863   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.3898    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    0.2249    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.7014    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.4598    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -2.4299    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8322   -1.6859    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.2430    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.0877    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.5585    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.5610    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.7059    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.5414    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.7941    4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918   -1.2756    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.0636    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -3.1671    5.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -5.5429    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -7.4547    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -6.2882    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485   -2.7984    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    1.6860   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0911   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -0.6122   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    1.4250    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.2063   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.1657   -4.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.6743   -5.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.6360   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    3.8285   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    5.2606   -3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    2.7692   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.9537   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.5289   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    2.1277   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    3.5220    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.1301    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    5.2061    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    6.5396   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.1782    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    5.5059   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.1992   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    4.8384   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.5967   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.1032    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -2.2736    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.0382    1.9931 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 25  6  1  0
 38 31  1  0
 48 41  1  0
 20 13  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
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 14 67  1  0
 15 68  1  0
 17 69  1  0
 19 70  1  0
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 24 75  1  0
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 29 77  1  0
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 33 80  1  0
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 37 82  1  0
 38 83  1  0
 39 84  1  0
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  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       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    5   15                                                       
CONECT    3    6   16                                                       
CONECT    4    7   15                                                       
CONECT    5    2   17                                                       
CONECT    6    3   18                                                       
CONECT    7    4   23                                                       
CONECT    8    9   16                                                       
CONECT    9    8   47                                                       
CONECT   10   15   19                                                       
CONECT   11   16   20                                                       
CONECT   12   22   35                                                       
CONECT   13   21   48                                                       
CONECT   14    1   24   49                                                  
CONECT   15    2    4   10                                                  
CONECT   16    3    8   11                                                  
CONECT   17    5   19   36                                                  
CONECT   18    6   20   37                                                  
CONECT   19   10   17   38                                                  
CONECT   20   11   18   39                                                  
CONECT   21   13   25   40                                                  
CONECT   22   12   29   50                                                  
CONECT   23    7   41   51                                                  
CONECT   24   14   26   42                                                  
CONECT   25   21   27   43                                                  
CONECT   26   24   31   44                                                  
CONECT   27   25   32   45                                                  
CONECT   28   30   33   46                                                  
CONECT   29   22   30   51                                                  
CONECT   30   28   29   52                                                  
CONECT   31   26   34   53                                                  
CONECT   32   27   48   53                                                  
CONECT   33   28   47   50                                                  
CONECT   34   31   49   52                                                  
CONECT   35   12                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    9   33                                                       
CONECT   48   13   32                                                       
CONECT   49   14   34                                                       
CONECT   50   22   33                                                       
CONECT   51   23   29                                                       
CONECT   52   30   34                                                       
CONECT   53   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

COMPND    HMDB0040341
HETATM    1  C1  UNL     1       1.126  -2.663   2.300  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.137  -1.555   2.171  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.622  -0.301   2.286  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.171   0.272   1.087  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.169  -0.544   0.639  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.065   0.046   0.757  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.851  -0.621   1.926  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.080  -1.945   1.607  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.141   0.170   1.985  1.00  0.00           C  
HETATM   10  O4  UNL     1      -4.270  -0.614   2.006  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.989  -0.501   3.191  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.204  -1.375   3.160  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.864  -2.810   2.985  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.634  -3.592   4.088  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.317  -4.925   3.954  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.223  -5.510   2.708  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.906  -6.845   2.600  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.454  -4.727   1.606  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.358  -5.325   0.348  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.769  -3.401   1.742  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.204   1.193   1.046  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.121   0.789  -0.257  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.412   0.253  -0.816  1.00  0.00           C  
HETATM   24  O8  UNL     1      -5.346   1.306  -0.717  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.967  -0.180  -0.403  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.287  -0.041  -1.620  1.00  0.00           O  
HETATM   27  C18 UNL     1      -1.192  -0.999  -2.582  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.821  -2.089  -2.183  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.614  -1.140  -3.852  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.009  -0.292  -4.576  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.256   1.064  -4.253  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.446   1.892  -3.473  1.00  0.00           C  
HETATM   33  C23 UNL     1      -0.003   3.189  -3.155  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.187   3.667  -3.642  1.00  0.00           C  
HETATM   35  O11 UNL     1       1.609   4.953  -3.317  1.00  0.00           O  
HETATM   36  C25 UNL     1       1.927   2.832  -4.452  1.00  0.00           C  
HETATM   37  O12 UNL     1       3.133   3.331  -4.944  1.00  0.00           O  
HETATM   38  C26 UNL     1       1.482   1.575  -4.750  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.283   0.578   0.153  1.00  0.00           C  
HETATM   40  O13 UNL     1       2.832   1.858   0.389  1.00  0.00           O  
HETATM   41  C28 UNL     1       2.910   2.649  -0.723  1.00  0.00           C  
HETATM   42  O14 UNL     1       2.165   3.828  -0.477  1.00  0.00           O  
HETATM   43  C29 UNL     1       2.553   4.309   0.754  1.00  0.00           C  
HETATM   44  C30 UNL     1       3.946   4.917   0.645  1.00  0.00           C  
HETATM   45  O15 UNL     1       3.893   6.058  -0.129  1.00  0.00           O  
HETATM   46  C31 UNL     1       4.931   3.892   0.124  1.00  0.00           C  
HETATM   47  O16 UNL     1       6.088   4.512  -0.338  1.00  0.00           O  
HETATM   48  C32 UNL     1       4.337   3.096  -1.016  1.00  0.00           C  
HETATM   49  O17 UNL     1       4.298   3.886  -2.157  1.00  0.00           O  
HETATM   50  C33 UNL     1       3.463  -0.390   0.369  1.00  0.00           C  
HETATM   51  O18 UNL     1       4.368   0.225   1.195  1.00  0.00           O  
HETATM   52  C34 UNL     1       2.957  -1.701   0.932  1.00  0.00           C  
HETATM   53  O19 UNL     1       4.091  -2.460   1.238  1.00  0.00           O  
HETATM   54  H1  UNL     1       0.279  -2.430   2.944  1.00  0.00           H  
HETATM   55  H2  UNL     1       0.760  -2.930   1.299  1.00  0.00           H  
HETATM   56  H3  UNL     1       1.594  -3.605   2.711  1.00  0.00           H  
HETATM   57  H4  UNL     1       2.832  -1.686   3.055  1.00  0.00           H  
HETATM   58  H5  UNL     1       0.709   1.243   1.414  1.00  0.00           H  
HETATM   59  H6  UNL     1      -0.974   1.088   1.104  1.00  0.00           H  
HETATM   60  H7  UNL     1      -1.241  -0.559   2.826  1.00  0.00           H  
HETATM   61  H8  UNL     1      -2.078  -2.561   2.371  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.119   0.706   2.982  1.00  0.00           H  
HETATM   63  H10 UNL     1      -5.329   0.541   3.354  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.383  -0.794   4.078  1.00  0.00           H  
HETATM   65  H12 UNL     1      -6.692  -1.276   4.170  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.967  -1.064   2.429  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.699  -3.167   5.065  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.135  -5.543   4.820  1.00  0.00           H  
HETATM   69  H16 UNL     1      -4.730  -7.455   3.374  1.00  0.00           H  
HETATM   70  H17 UNL     1      -5.130  -6.288   0.220  1.00  0.00           H  
HETATM   71  H18 UNL     1      -5.949  -2.798   0.842  1.00  0.00           H  
HETATM   72  H19 UNL     1      -2.850   1.686  -0.865  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.271   0.091  -1.917  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.816  -0.612  -0.289  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.610   1.425   0.234  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.461  -1.206  -0.333  1.00  0.00           H  
HETATM   77  H24 UNL     1      -0.697  -2.166  -4.340  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.401  -0.674  -5.598  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.412   1.636  -3.125  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.597   3.829  -2.515  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.492   5.261  -3.703  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.726   2.769  -5.546  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.096   0.954  -5.389  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.009   0.529  -0.894  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.541   2.128  -1.609  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.583   3.522   1.550  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.891   5.130   1.122  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.266   5.206   1.662  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.046   6.540  -0.045  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.226   3.178   0.903  1.00  0.00           H  
HETATM   91  H38 UNL     1       5.949   5.506  -0.373  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.944   2.199  -1.207  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.515   4.838  -2.009  1.00  0.00           H  
HETATM   94  H41 UNL     1       3.900  -0.597  -0.623  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.181   0.103   2.159  1.00  0.00           H  
HETATM   96  H43 UNL     1       2.376  -2.274   0.176  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.577  -2.038   1.993  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   39   58
CONECT    5    6
CONECT    6    7   25   59
CONECT    7    8    9   60
CONECT    8   61
CONECT    9   10   21   62
CONECT   10   11
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   14   20
CONECT   14   15   67
CONECT   15   16   16   68
CONECT   16   17   18
CONECT   17   69
CONECT   18   19   20   20
CONECT   19   70
CONECT   20   71
CONECT   21   22
CONECT   22   23   25   72
CONECT   23   24   73   74
CONECT   24   75
CONECT   25   26   76
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   77
CONECT   30   31   78
CONECT   31   32   32   38
CONECT   32   33   79
CONECT   33   34   34   80
CONECT   34   35   36
CONECT   35   81
CONECT   36   37   38   38
CONECT   37   82
CONECT   38   83
CONECT   39   40   50   84
CONECT   40   41
CONECT   41   42   48   85
CONECT   42   43
CONECT   43   44   86   87
CONECT   44   45   46   88
CONECT   45   89
CONECT   46   47   48   90
CONECT   47   91
CONECT   48   49   92
CONECT   49   93
CONECT   50   51   52   94
CONECT   51   95
CONECT   52   53   96
CONECT   53   97
END

HMDB0040341
     RDKit          3D
Lavandulifolioside
 97101  0  0  0  0  0  0  0  0999 V2000
    1.1265   -2.6631    2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.5554    2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.3006    2.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.2719    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.5443    0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    0.0463    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -0.6209    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.9453    1.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    0.1700    1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.6141    2.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.5006    3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -1.3751    3.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641   -2.8103    2.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -3.5923    4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -4.9247    3.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -5.5097    2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -6.8453    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540   -4.7271    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -5.3250    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -3.4012    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.1933    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.7886   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.2530   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    1.3056   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.1800   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.0407   -1.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -0.9990   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.0886   -2.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.1404   -3.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.2915   -4.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.0641   -4.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.8921   -3.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    3.1891   -3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    3.6673   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    4.9527   -3.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    2.8324   -4.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    3.3309   -4.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    1.5747   -4.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.5785    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    1.8585    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    2.6493   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    3.8276   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    4.3089    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    4.9170    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929    6.0575   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    3.8922    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    4.5123   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    3.0959   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    3.8863   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.3898    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    0.2249    1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -1.7014    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.4598    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -2.4299    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -2.9300    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.6050    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.6859    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.2430    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.0877    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -0.5585    2.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.5610    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.7059    2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.5414    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.7941    4.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918   -1.2756    4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.0636    2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -3.1671    5.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349   -5.5429    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7297   -7.4547    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -6.2882    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485   -2.7984    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    1.6860   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0911   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -0.6122   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    1.4250    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.2063   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965   -2.1657   -4.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.6743   -5.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    1.6360   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    3.8285   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    5.2606   -3.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    2.7692   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.9537   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.5289   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    2.1277   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    3.5220    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.1301    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    5.2061    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    6.5396   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.1782    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9495    5.5059   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    2.1992   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    4.8384   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -0.5967   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.1032    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -2.2736    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.0382    1.9931 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
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 50 52  1  0
 52 53  1  0
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 25  6  1  0
 38 31  1  0
 48 41  1  0
 20 13  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 11 63  1  0
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 14 67  1  0
 15 68  1  0
 17 69  1  0
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 20 71  1  0
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 29 77  1  0
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 32 79  1  0
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 37 82  1  0
 38 83  1  0
 39 84  1  0
 41 85  1  0
 43 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
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 48 92  1  0
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 50 94  1  0
 51 95  1  0
 52 96  1  0
 53 97  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Stachyoside a?	HMDB
4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator
3,4-Dihydroxy,beta-phenylethoxy-O-beta-D-arabinopyranosyl-(1-2)-alpha- L-rhamnopyranosyl-(1-3)-4-O-beta-caffeoyl-beta-D-glucopyranoside	MeSH
Lavandulifolioside	MeSH

Chemical Formula

C₃₄H₄₄O₁₉

Average Molecular Weight

756.7018

Monoisotopic Molecular Weight

756.247679226

IUPAC Name

4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

117895-00-8

SMILES

CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4-

InChI Key

UDHCHDJLZGYDDM-DAXSKMNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
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: HMDB0040341)
Cytoplasm (HMDB: HMDB0040341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040341)

Source

Exogenous

Food

Food (HMDB: HMDB0040341)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040341)

Not Available

Nutrient (HMDB: HMDB0040341)

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	226.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.93 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-0.32	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	174.85 m³·mol⁻¹	ChemAxon
Polarizability	71.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	260.361	30932474
DeepCCS	[M-H]-	258.397	30932474
DeepCCS	[M-2H]-	291.638	30932474
DeepCCS	[M+Na]+	266.101	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	255.6	32859911
AllCCS	[M+Na]+	255.6	32859911
AllCCS	[M-H]-	242.2	32859911
AllCCS	[M+Na-2H]-	245.9	32859911
AllCCS	[M+HCOO]-	250.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lavandulifolioside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	6865.5	Standard polar	33892256
Lavandulifolioside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	5750.8	Standard non polar	33892256
Lavandulifolioside	CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O	6468.0	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 - Lavandulifolioside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavandulifolioside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	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 - Lavandulifolioside 10V, Positive-QTOF	splash10-06vr-0910816600-46629b6e0e7ba87d90b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 20V, Positive-QTOF	splash10-0bvr-0901502000-45c0dd9e5eaba8a4ea2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 40V, Positive-QTOF	splash10-03g1-0912602100-b2158d87592bdf1b1e20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 10V, Negative-QTOF	splash10-0a6r-1910336400-3783b5b4d0228fc1ef1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 20V, Negative-QTOF	splash10-002b-0922301100-7a2a8f8e59ddda890531	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 40V, Negative-QTOF	splash10-004m-3910200000-5bc440cccf9a5f253d0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 10V, Positive-QTOF	splash10-052r-0900002700-6b0e93ac5adb533f523d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 20V, Positive-QTOF	splash10-06ri-0900201300-a31e43bf7aa823678ba3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 40V, Positive-QTOF	splash10-066r-1900000000-b96cd1b83ed438bd491b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 10V, Negative-QTOF	splash10-056r-0900023600-8938af44293490b99e2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 20V, Negative-QTOF	splash10-0012-4933006300-f84d077b908802931815	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavandulifolioside 40V, Negative-QTOF	splash10-000i-1910100000-2685f34d7b29ca8a3864	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020066

KNApSAcK ID

C00036217

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

131752795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Nishimura H, Sasaki H, Inagaki N, Chin M, Mitsuhashi H: Nine phenethyl alcohol glycosides from Stachys sieboldii. Phytochemistry. 1991;30(3):965-9. [PubMed:1370054 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lavandulifolioside (HMDB0040341)

MOL for HMDB0040341 (Lavandulifolioside)

3D MOL for HMDB0040341 (Lavandulifolioside)

3D SDF for HMDB0040341 (Lavandulifolioside)

3D-SDF for HMDB0040341 (Lavandulifolioside)

PDB for HMDB0040341 (Lavandulifolioside)

3D PDB for HMDB0040341 (Lavandulifolioside)

SMILES for HMDB0040341 (Lavandulifolioside)

INCHI for HMDB0040341 (Lavandulifolioside)

Structure for HMDB0040341 (Lavandulifolioside)

3D Structure for HMDB0040341 (Lavandulifolioside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra