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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:37 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039887

Secondary Accession Numbers

HMDB39887

Metabolite Identification

Common Name

Methyl nomilinate 17-glucoside

Description

Methyl nomilinate 17-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Methyl nomilinate 17-glucoside.

Structure

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

  Mrv0541 02241211152D          

 51 55  0  0  0  0            999 V2000
   -3.1174   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -1.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    0.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0039887
     RDKit          3D
Methyl nomilinate 17-glucoside
101105  0  0  0  0  0  0  0  0999 V2000
   -7.6422    2.9330    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.8424    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    1.8290    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    2.8552    0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.6003    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.5385    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6820    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.8142    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    3.1296    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.8317    3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -0.0157   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.8163   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.4208   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.4562    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -2.8650    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -3.7822    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -2.2660    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.9050   -1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.4836   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.0388   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4352   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.6562   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.0170   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    1.3349   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.3992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.0904   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.3993   -2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.2730   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.7633   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.4129   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.4308    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.0969    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.4026    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    0.5383    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.4074    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    2.0903    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    2.2449   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    3.0394    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.3625   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    0.5950   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -0.5944    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.2688    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.4989    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.7500    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.8520    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.9569   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -1.4286   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.3160   -2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -3.1286   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.7673   -2.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -4.5169   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566    2.7319    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929    2.9342    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    3.8465    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -0.2174    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8733   -3.5808   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1951   -4.3687   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.7152    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -3.0287   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.6308   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    0.3741   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.6153   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.7283   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -0.6470    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    2.1484   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5226    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.1219   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5306   -0.1036   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0530    1.4508   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.1354   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.6343   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -0.6405   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512   -0.6872    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3202    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.1293    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    1.2217   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.7643    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3581    2.9469    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.9646   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8975   -4.8530   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
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 13 14  1  0
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 18 19  1  0
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 51101  1  0
M  END

  Mrv0541 02241211152D          

 51 55  0  0  0  0            999 V2000
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  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039887

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44)

> <INCHI_KEY>
UWQVYSUHQUNHFN-UHFFFAOYSA-N

> <FORMULA>
C35H50O16

> <MOLECULAR_WEIGHT>
726.7619

> <EXACT_MASS>
726.309885552

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
72.24662618781933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.06350029666666435

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209384642601744

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.930941830169885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854874613492964

> <JCHEM_POLAR_SURFACE_AREA>
252.24999999999994

> <JCHEM_REFRACTIVITY>
169.7729

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039887
     RDKit          3D
Methyl nomilinate 17-glucoside
101105  0  0  0  0  0  0  0  0999 V2000
   -7.6422    2.9330    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.8424    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    1.8290    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    2.8552    0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.6003    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.5385    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6820    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.8142    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    3.1296    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.8317    3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -0.0157   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.8163   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.4208   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.4562    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -2.8650    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -3.7822    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -2.2660    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.9050   -1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.4836   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.0388   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4352   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.6562   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.0170   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    1.3349   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.3992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.0904   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1109   -0.4026    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    0.5383    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.4074    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    2.0903    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0708   -0.4989    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.7500    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.8520    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1915   -4.3657    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -4.3687   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.7152    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -3.0287   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.6308   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    0.3741   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0529   -0.6470    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    2.1484   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5226    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.1219   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    1.9263   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.1036   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -0.0496   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.4508   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3931   -0.6343   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2755    0.1293    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    1.2217   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.7643    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    2.8383   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    2.9469    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5685    1.0763   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.3536    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.1494    4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -2.8143    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -2.9801   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -4.8530   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.819  -1.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.819  -3.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.485  -3.877   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.153  -3.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.153  -1.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.485  -0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.819  -3.877   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.487  -3.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.487  -1.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.819  -0.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.842  -0.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.842   0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.487   1.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.819   0.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.171  -1.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.498  -0.794   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.498   0.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.171   1.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.485  -5.419   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.819  -4.648   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.156  -0.794   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.493  -1.563   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.156   0.740   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.485   0.740   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.485   2.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.153   3.062   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.819   3.062   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.153  -0.021   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.842  -3.877   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.487  -0.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.842   2.291   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.842  -2.329   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.834  -1.563   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.171   3.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.420   3.951   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.945   5.419   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.397   5.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.914   3.951   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.662   1.905   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.205   1.905   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.973   0.568   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.513   0.568   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.284   1.905   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.513   3.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.973   3.237   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.205   4.574   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.284   4.574   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.827   1.905   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.284  -0.769   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.776  -0.370   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.827  -0.794   0.000  0.00  0.00           C+0
CONECT    1    6   21                                                       
CONECT    2    3                                                            
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   24                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18   31                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16                                                            
CONECT   18   12   34   39                                                  
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    1   22   23                                                  
CONECT   22   21   51                                                       
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   11   15                                                       
CONECT   33   16                                                            
CONECT   34   18   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   34   37                                                       
CONECT   39   18   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   40   44   46                                                  
CONECT   46   45                                                            
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42   50                                                       
CONECT   50   49                                                            
CONECT   51   22                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0039887
HETATM    1  C1  UNL     1      -7.642   2.933   1.292  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.830   1.842   1.615  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.450   1.829   1.384  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.986   2.855   0.870  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.718   0.600   1.779  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.286   0.538   1.265  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.692   1.682   1.708  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.998   1.814   2.912  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.414   3.130   3.238  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.896   0.832   3.661  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.024  -0.016  -0.037  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.866   0.816  -1.056  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.576  -1.421  -0.223  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.321  -2.456   0.774  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.908  -2.865   1.077  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.971  -3.782   0.295  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.909  -2.266   2.036  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.456  -1.905  -1.622  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.266  -1.484  -2.344  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.017  -2.039  -3.406  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.349  -0.435  -1.885  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.458   0.656  -2.936  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.611   0.017  -0.477  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.877   1.335  -0.389  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.408   1.399  -1.118  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.093   0.090  -1.487  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.929   0.399  -2.724  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.086  -0.273  -0.432  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.034   0.763  -0.279  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.334   0.413  -0.474  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.042   0.431   0.771  1.00  0.00           O  
HETATM   32  C24 UNL     1       6.348   0.097   0.470  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.111  -0.403   1.669  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.181   0.538   2.694  1.00  0.00           O  
HETATM   35  C26 UNL     1       7.013   1.407   0.029  1.00  0.00           C  
HETATM   36  O10 UNL     1       7.433   2.090   1.169  1.00  0.00           O  
HETATM   37  C27 UNL     1       6.017   2.245  -0.746  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.334   3.039   0.169  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.990   1.363  -1.433  1.00  0.00           C  
HETATM   40  O12 UNL     1       5.594   0.595  -2.441  1.00  0.00           O  
HETATM   41  C29 UNL     1       1.661  -0.594   0.917  1.00  0.00           C  
HETATM   42  C30 UNL     1       1.447   0.269   1.958  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.071  -0.499   3.040  1.00  0.00           C  
HETATM   44  O13 UNL     1       1.061  -1.750   2.664  1.00  0.00           O  
HETATM   45  C32 UNL     1       1.405  -1.852   1.412  1.00  0.00           C  
HETATM   46  C33 UNL     1       0.111  -0.957  -1.891  1.00  0.00           C  
HETATM   47  O14 UNL     1       0.195  -1.429  -3.327  1.00  0.00           O  
HETATM   48  C34 UNL     1       0.315  -2.316  -2.218  1.00  0.00           C  
HETATM   49  C35 UNL     1       1.515  -3.129  -2.377  1.00  0.00           C  
HETATM   50  O15 UNL     1       2.656  -2.767  -2.744  1.00  0.00           O  
HETATM   51  O16 UNL     1       1.443  -4.517  -2.094  1.00  0.00           O  
HETATM   52  H1  UNL     1      -8.057   2.732   0.267  1.00  0.00           H  
HETATM   53  H2  UNL     1      -8.493   2.934   2.011  1.00  0.00           H  
HETATM   54  H3  UNL     1      -7.043   3.846   1.325  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.367  -0.217   1.434  1.00  0.00           H  
HETATM   56  H5  UNL     1      -4.746   0.590   2.888  1.00  0.00           H  
HETATM   57  H6  UNL     1      -2.872  -0.250   2.087  1.00  0.00           H  
HETATM   58  H7  UNL     1      -0.430   3.197   2.751  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.236   3.172   4.331  1.00  0.00           H  
HETATM   60  H9  UNL     1      -2.084   3.980   2.988  1.00  0.00           H  
HETATM   61  H10 UNL     1      -3.855   0.327  -2.053  1.00  0.00           H  
HETATM   62  H11 UNL     1      -4.908   0.704  -0.705  1.00  0.00           H  
HETATM   63  H12 UNL     1      -3.582   1.851  -1.079  1.00  0.00           H  
HETATM   64  H13 UNL     1      -4.721  -1.226  -0.166  1.00  0.00           H  
HETATM   65  H14 UNL     1      -1.497  -2.193   1.855  1.00  0.00           H  
HETATM   66  H15 UNL     1      -1.222  -2.916   0.244  1.00  0.00           H  
HETATM   67  H16 UNL     1      -1.922  -3.875   1.635  1.00  0.00           H  
HETATM   68  H17 UNL     1      -4.873  -3.581  -0.291  1.00  0.00           H  
HETATM   69  H18 UNL     1      -4.192  -4.366   1.229  1.00  0.00           H  
HETATM   70  H19 UNL     1      -3.195  -4.369  -0.239  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.429  -2.715   2.762  1.00  0.00           H  
HETATM   72  H21 UNL     1      -3.491  -3.029  -1.653  1.00  0.00           H  
HETATM   73  H22 UNL     1      -4.342  -1.631  -2.280  1.00  0.00           H  
HETATM   74  H23 UNL     1      -2.231   0.374  -3.741  1.00  0.00           H  
HETATM   75  H24 UNL     1      -1.820   1.615  -2.582  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.546   0.728  -3.554  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.053  -0.647   0.201  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.558   2.148  -0.707  1.00  0.00           H  
HETATM   79  H28 UNL     1      -0.694   1.523   0.685  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.372   2.122  -1.950  1.00  0.00           H  
HETATM   81  H30 UNL     1       1.148   1.926  -0.415  1.00  0.00           H  
HETATM   82  H31 UNL     1       1.531  -0.104  -3.647  1.00  0.00           H  
HETATM   83  H32 UNL     1       2.949  -0.050  -2.644  1.00  0.00           H  
HETATM   84  H33 UNL     1       2.053   1.451  -2.948  1.00  0.00           H  
HETATM   85  H34 UNL     1       2.761  -1.135  -0.768  1.00  0.00           H  
HETATM   86  H35 UNL     1       4.393  -0.634  -0.829  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.438  -0.640  -0.332  1.00  0.00           H  
HETATM   88  H37 UNL     1       8.151  -0.687   1.418  1.00  0.00           H  
HETATM   89  H38 UNL     1       6.609  -1.320   2.040  1.00  0.00           H  
HETATM   90  H39 UNL     1       7.276   0.129   3.582  1.00  0.00           H  
HETATM   91  H40 UNL     1       7.895   1.222  -0.598  1.00  0.00           H  
HETATM   92  H41 UNL     1       6.771   2.764   1.464  1.00  0.00           H  
HETATM   93  H42 UNL     1       6.550   2.838  -1.501  1.00  0.00           H  
HETATM   94  H43 UNL     1       4.358   2.947   0.076  1.00  0.00           H  
HETATM   95  H44 UNL     1       4.204   1.965  -1.925  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.569   1.076  -3.296  1.00  0.00           H  
HETATM   97  H46 UNL     1       1.536   1.354   1.994  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.823  -0.149   4.033  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.460  -2.814   0.900  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.588  -2.980  -2.014  1.00  0.00           H  
HETATM  101  H50 UNL     1       0.897  -4.853  -1.314  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   55   56
CONECT    6    7   11   57
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   58   59   60
CONECT   11   12   13   23
CONECT   12   61   62   63
CONECT   13   14   18   64
CONECT   14   15   16   17
CONECT   15   65   66   67
CONECT   16   68   69   70
CONECT   17   71
CONECT   18   19   72   73
CONECT   19   20   20   21
CONECT   21   22   23   46
CONECT   22   74   75   76
CONECT   23   24   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   28   46
CONECT   27   82   83   84
CONECT   28   29   41   85
CONECT   29   30
CONECT   30   31   39   86
CONECT   31   32
CONECT   32   33   35   87
CONECT   33   34   88   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   45   45
CONECT   42   43   43   97
CONECT   43   44   98
CONECT   44   45
CONECT   45   99
CONECT   46   47   48
CONECT   47   48
CONECT   48   49  100
CONECT   49   50   50   51
CONECT   51  101
END

HMDB0039887
     RDKit          3D
Methyl nomilinate 17-glucoside
101105  0  0  0  0  0  0  0  0999 V2000
   -7.6422    2.9330    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.8424    1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    1.8290    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    2.8552    0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7182    0.6003    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.5385    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    1.6820    1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    1.8142    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    3.1296    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    0.8317    3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -0.0157   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    0.8163   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.4208   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.4562    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -2.8650    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -3.7822    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9089   -2.2660    2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.9050   -1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -1.4836   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.0388   -3.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4352   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.6562   -2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.0170   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    1.3349   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.3992   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.0904   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.3993   -2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.2730   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.7633   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.4129   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.4308    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.0969    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -0.4026    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812    0.5383    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    1.4074    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    2.0903    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    2.2449   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    3.0394    0.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.3625   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    0.5950   -2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607   -0.5944    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.2688    1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.4989    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.7500    2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.8520    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   -0.9569   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -1.4286   -3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -2.3160   -2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -3.1286   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.7673   -2.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -4.5169   -2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0566    2.7319    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4929    2.9342    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    3.8465    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -0.2174    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.5899    2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.2504    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.1972    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    3.1718    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    3.9804    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    0.3271   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    0.7042   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    1.8513   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209   -1.2259   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -2.1932    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -2.9163    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -3.8753    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -3.5808   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -4.3657    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -4.3687   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -2.7152    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -3.0287   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -1.6308   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    0.3741   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.6153   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.7283   -3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -0.6470    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    2.1484   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.5226    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.1219   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    1.9263   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.1036   -3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9487   -0.0496   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.4508   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.1354   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.6343   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -0.6405   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512   -0.6872    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -1.3202    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    0.1293    3.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    1.2217   -0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.7643    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    2.8383   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    2.9469    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.9646   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685    1.0763   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.3536    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -0.1494    4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -2.8143    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -2.9801   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -4.8530   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 26 46  1  0
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 47 48  1  0
 48 49  1  0
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 23 11  1  0
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 48 46  1  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
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  9 59  1  0
  9 60  1  0
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 22 74  1  0
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 35 91  1  0
 36 92  1  0
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 48100  1  0
 51101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl nomilinic acid 17-glucoside	Generator
5-[1-(Acetyloxy)-3-methoxy-3-oxopropyl]-2-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylate	HMDB

Chemical Formula

C₃₅H₅₀O₁₆

Average Molecular Weight

726.7619

Monoisotopic Molecular Weight

726.309885552

IUPAC Name

5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

Traditional Name

5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44)

InChI Key

UWQVYSUHQUNHFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Monosaccharide
Oxane
Fatty acyl
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Furan
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Dialkyl ether
Ether
Oxirane
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039887)

Source

Endogenous

Endogenous (HMDB: HMDB0039887)

Plant

Plant (HMDB: HMDB0039887)

Animal

Animal (HMDB: HMDB0039887)

Exogenous

Food

Food (HMDB: HMDB0039887)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0039887)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039887)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039887)

Lipid metabolism pathway (HMDB: HMDB0039887)

Cellular process

Cell signaling (HMDB: HMDB0039887)

Biochemical process

Lipid transport (HMDB: HMDB0039887)

Role

Biological role

Energy source (HMDB: HMDB0039887)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039887)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.56 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.064	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	252.25 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	169.77 m³·mol⁻¹	ChemAxon
Polarizability	72.25 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
DarkChem	[M+H]+	258.633	31661259
DarkChem	[M-H]-	244.792	31661259
DeepCCS	[M-2H]-	289.142	30932474
DeepCCS	[M+Na]+	263.808	30932474
AllCCS	[M+H]+	250.7	32859911
AllCCS	[M+H-H2O]+	250.3	32859911
AllCCS	[M+NH4]+	251.1	32859911
AllCCS	[M+Na]+	251.2	32859911
AllCCS	[M-H]-	251.3	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	260.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl nomilinate 17-glucoside	COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4153.3	Standard polar	33892256
Methyl nomilinate 17-glucoside	COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4074.2	Standard non polar	33892256
Methyl nomilinate 17-glucoside	COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O	4959.7	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 - Methyl nomilinate 17-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9510104100-831a315a9dea44165e39	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nomilinate 17-glucoside GC-MS (TMS_2_17) - 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 - Methyl nomilinate 17-glucoside 10V, Positive-QTOF	splash10-054k-0000098500-4b8b48a4511a2a245e22	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 20V, Positive-QTOF	splash10-0002-0100091000-02682fad34133be615f5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 40V, Positive-QTOF	splash10-0005-2500391000-9d5b30010904027f88a4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 10V, Negative-QTOF	splash10-057l-2100059500-bc9b5474486abf7669e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 20V, Negative-QTOF	splash10-08fs-4100093200-1288dbfb4b642bddd5b2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 40V, Negative-QTOF	splash10-02u3-4000191000-14b6bb74eb6f0afc6ac4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 10V, Negative-QTOF	splash10-004i-0000007900-2866292a79bd2be4132f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 20V, Negative-QTOF	splash10-0a4i-9000002000-9e3e117e28abb733e75e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 40V, Negative-QTOF	splash10-0a4l-9000151000-d0c4b868408f557d9fce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 10V, Positive-QTOF	splash10-0690-0000285900-e6ba0680d2c3ada6643d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 20V, Positive-QTOF	splash10-016r-0000094300-0542e3939b32fd33eac4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nomilinate 17-glucoside 40V, Positive-QTOF	splash10-0k92-5100983000-a9836758817fc8f001b1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB019546

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85262693

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl nomilinate 17-glucoside (HMDB0039887)

MOL for HMDB0039887 (Methyl nomilinate 17-glucoside)

3D MOL for HMDB0039887 (Methyl nomilinate 17-glucoside)

3D SDF for HMDB0039887 (Methyl nomilinate 17-glucoside)

3D-SDF for HMDB0039887 (Methyl nomilinate 17-glucoside)

PDB for HMDB0039887 (Methyl nomilinate 17-glucoside)

3D PDB for HMDB0039887 (Methyl nomilinate 17-glucoside)

SMILES for HMDB0039887 (Methyl nomilinate 17-glucoside)

INCHI for HMDB0039887 (Methyl nomilinate 17-glucoside)

Structure for HMDB0039887 (Methyl nomilinate 17-glucoside)

3D Structure for HMDB0039887 (Methyl nomilinate 17-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra