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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:57:28 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040417

Secondary Accession Numbers

HMDB40417

Metabolite Identification

Common Name

Majonoside R1

Description

Majonoside R1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Majonoside R1.

Structure

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

  Mrv0541 02241215472D          

 57 63  0  0  0  0            999 V2000
   -3.2099    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    3.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    4.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    5.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -3.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255   -4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -3.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -3.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -5.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -5.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  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 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  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 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 21 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  1  0  0  0  0
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 42 47  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
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 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0040417
     RDKit          3D
Majonoside R1
129135  0  0  0  0  0  0  0  0999 V2000
    6.8145    4.3980    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    3.1663    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    3.6270    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013    2.7451   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.1158    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0157    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.1928    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2374    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -0.2453   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.5153    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.0861    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    0.1474    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.0853    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    1.4151    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.1077   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.9071   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.1263   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.7909   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -1.2777   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.0611   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.4124   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -3.4894   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -4.2500   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -4.2221   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -5.0704    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -2.8020   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.1617   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -3.0138    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.0852   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.8226    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -0.6012    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.6365    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.3633    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    1.0514    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.8356    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.5270    5.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.0520    3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.3234    3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    0.2730    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -0.7632    2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.7580    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.2340    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.1115   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    1.2701   -1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    2.4435   -2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    3.0755   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    4.2366   -3.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8354    1.5911    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1405    4.1244   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104    4.5336    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625    3.9485    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5867    2.8433    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859    2.3311   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    2.6025    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    0.8824    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613    1.0915    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -1.1205    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.2490    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    0.2474   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815    0.0502   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -1.3438   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.5807    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    0.8596    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.8195    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.5298    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    1.1623    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.4371   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    2.0463   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    2.0195    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.9381   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -1.6080   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -0.7152   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.8700   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -1.7308   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.2379   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.2882   -3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.3778   -2.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.9648   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -4.0828   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.6014   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -5.3204   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -3.9965   -3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -4.5973   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -6.0016   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.1279   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -2.8176   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -2.1885   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -3.9936    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -2.2459    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.0770    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241215472D          

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M  END
> <DATABASE_ID>
HMDB0040417

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3

> <INCHI_KEY>
TVWNWTCNFUZDDJ-UHFFFAOYSA-N

> <FORMULA>
C42H72O15

> <MOLECULAR_WEIGHT>
817.0121

> <EXACT_MASS>
816.487121634

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
89.89107063826478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.2972335216666679

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692945967008363

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.087333433157752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999996

> <JCHEM_REFRACTIVITY>
202.49250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040417
     RDKit          3D
Majonoside R1
129135  0  0  0  0  0  0  0  0999 V2000
    6.8145    4.3980    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    3.1663    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    3.6270    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013    2.7451   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.1158    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0157    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.1928    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2374    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -0.2453   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.5153    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.0861    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    0.1474    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.0853    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    1.4151    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.1077   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.9071   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.1263   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.7909   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -1.2777   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.0611   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.4124   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -3.4894   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -4.2500   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -4.2221   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -5.0704    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -2.8020   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.1617   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -3.0138    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.0852   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  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      -5.992   2.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.992   1.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.659   0.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.328   1.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.328   2.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.659   3.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.995   0.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.664   1.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.664   2.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.995   3.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.664   3.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.664   5.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.664   5.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.995   5.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.121   3.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.017   4.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.121   5.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.328   0.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.429  -0.855   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.888  -0.855   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.995  -1.061   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.328   4.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.425   1.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.062   2.070   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.664   7.401   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.598   7.028   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.688   5.939   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.059   6.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.818   8.159   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.292   8.397   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.109   7.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.907   9.248   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.397   8.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.509  10.738   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.678  10.584   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.905  -2.150   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.291  -3.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.191  -4.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.291  -4.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.674  -2.823   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.574  -1.747   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.776  -4.056   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.577  -6.214   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.390  -5.389   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.158  -2.410   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.258  -3.488   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.546  -5.389   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.088  -5.389   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.856  -6.736   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.088  -8.069   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.546  -8.069   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.776  -6.736   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.856  -4.056   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.397  -6.736   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.856  -9.402   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.776  -9.402   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.546 -10.738   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   25                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   26                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    7   36                                                       
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   17   27   30   31                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   26   29                                                       
CONECT   31   26                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   21   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40                                                       
CONECT   42   37   47                                                       
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   40   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   56                                                  
CONECT   52   47   51                                                       
CONECT   53   48                                                            
CONECT   54   49                                                            
CONECT   55   50                                                            
CONECT   56   51   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0040417
HETATM    1  C1  UNL     1       6.814   4.398   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.664   3.166   0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.817   3.627   1.168  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.201   2.745  -0.908  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.907   2.116   1.036  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.847   1.016   1.404  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.915  -0.193   1.385  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.951   0.237   0.281  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.593  -0.245  -1.003  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.659  -0.515   0.605  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.235  -0.086   1.969  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.759   0.147   1.966  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.292   0.085   0.515  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.654   1.415   0.233  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.524  -0.108  -0.312  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.408  -0.907  -1.545  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.638  -0.126  -2.708  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.232  -1.791  -1.730  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.989  -1.278  -1.025  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.239  -2.061  -1.380  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.816  -1.412  -2.620  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.056  -3.489  -1.720  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.195  -4.250  -2.094  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.226  -4.222  -1.008  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.862  -5.070   0.025  1.00  0.00           O  
HETATM   26  C23 UNL     1      -2.493  -2.802  -0.508  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.466  -2.162  -1.444  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.205  -3.014   0.819  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.229  -2.085  -0.227  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.211  -0.823   0.465  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.235  -0.601   1.352  1.00  0.00           O  
HETATM   32  C28 UNL     1      -2.753   0.637   1.400  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.299   1.363   2.532  1.00  0.00           O  
HETATM   34  C29 UNL     1      -2.900   1.051   3.704  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.919   0.836   4.849  1.00  0.00           C  
HETATM   36  O6  UNL     1      -2.633   0.527   5.982  1.00  0.00           O  
HETATM   37  C31 UNL     1      -3.916  -0.052   3.630  1.00  0.00           C  
HETATM   38  O7  UNL     1      -3.384  -1.323   3.569  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.892   0.273   2.532  1.00  0.00           C  
HETATM   40  O8  UNL     1      -5.801  -0.763   2.318  1.00  0.00           O  
HETATM   41  C33 UNL     1      -4.225   0.758   1.294  1.00  0.00           C  
HETATM   42  O9  UNL     1      -4.756   0.234   0.135  1.00  0.00           O  
HETATM   43  C34 UNL     1      -5.413   1.112  -0.684  1.00  0.00           C  
HETATM   44  O10 UNL     1      -4.805   1.270  -1.928  1.00  0.00           O  
HETATM   45  C35 UNL     1      -5.307   2.443  -2.475  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.389   3.076  -3.465  1.00  0.00           C  
HETATM   47  O11 UNL     1      -5.004   4.237  -3.939  1.00  0.00           O  
HETATM   48  C37 UNL     1      -6.699   2.198  -2.983  1.00  0.00           C  
HETATM   49  O12 UNL     1      -6.786   2.095  -4.350  1.00  0.00           O  
HETATM   50  C38 UNL     1      -7.216   0.892  -2.372  1.00  0.00           C  
HETATM   51  O13 UNL     1      -8.577   0.776  -2.584  1.00  0.00           O  
HETATM   52  C39 UNL     1      -6.856   0.785  -0.907  1.00  0.00           C  
HETATM   53  O14 UNL     1      -7.678   1.638  -0.178  1.00  0.00           O  
HETATM   54  C40 UNL     1       0.135  -0.711   1.262  1.00  0.00           C  
HETATM   55  C41 UNL     1       1.310  -1.093   0.408  1.00  0.00           C  
HETATM   56  C42 UNL     1       1.966  -2.303   1.060  1.00  0.00           C  
HETATM   57  O15 UNL     1       5.835   1.591   0.358  1.00  0.00           O  
HETATM   58  H1  UNL     1       7.525   5.161  -0.415  1.00  0.00           H  
HETATM   59  H2  UNL     1       6.308   4.774   0.898  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.141   4.124  -0.831  1.00  0.00           H  
HETATM   61  H4  UNL     1       9.310   4.534   0.722  1.00  0.00           H  
HETATM   62  H5  UNL     1       8.462   3.948   2.171  1.00  0.00           H  
HETATM   63  H6  UNL     1       9.587   2.843   1.283  1.00  0.00           H  
HETATM   64  H7  UNL     1       9.086   2.331  -0.737  1.00  0.00           H  
HETATM   65  H8  UNL     1       6.580   2.602   2.002  1.00  0.00           H  
HETATM   66  H9  UNL     1       8.681   0.882   0.658  1.00  0.00           H  
HETATM   67  H10 UNL     1       8.261   1.091   2.411  1.00  0.00           H  
HETATM   68  H11 UNL     1       7.447  -1.121   1.093  1.00  0.00           H  
HETATM   69  H12 UNL     1       6.451  -0.249   2.372  1.00  0.00           H  
HETATM   70  H13 UNL     1       6.232   0.247  -1.900  1.00  0.00           H  
HETATM   71  H14 UNL     1       7.682   0.050  -0.912  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.615  -1.344  -1.019  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.936  -1.581   0.506  1.00  0.00           H  
HETATM   74  H17 UNL     1       4.745   0.860   2.275  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.544  -0.820   2.773  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.178  -0.530   2.633  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.536   1.162   2.428  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.791   1.437  -0.410  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.432   2.046  -0.299  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.478   2.019   1.176  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.835   0.938  -0.637  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.302  -1.608  -1.554  1.00  0.00           H  
HETATM   83  H26 UNL     1       3.998  -0.715  -3.429  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.420  -2.870  -1.582  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.959  -1.731  -2.830  1.00  0.00           H  
HETATM   86  H29 UNL     1       0.901  -0.238  -1.471  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.046  -1.288  -3.332  1.00  0.00           H  
HETATM   88  H31 UNL     1      -1.172  -0.378  -2.439  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.569  -1.965  -3.148  1.00  0.00           H  
HETATM   90  H33 UNL     1       0.509  -4.083  -0.900  1.00  0.00           H  
HETATM   91  H34 UNL     1       0.751  -3.601  -2.579  1.00  0.00           H  
HETATM   92  H35 UNL     1      -0.865  -5.320  -2.191  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.586  -3.996  -3.100  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.173  -4.597  -1.424  1.00  0.00           H  
HETATM   95  H38 UNL     1      -2.112  -6.002  -0.261  1.00  0.00           H  
HETATM   96  H39 UNL     1      -3.292  -1.128  -1.713  1.00  0.00           H  
HETATM   97  H40 UNL     1      -3.601  -2.818  -2.363  1.00  0.00           H  
HETATM   98  H41 UNL     1      -4.526  -2.189  -1.024  1.00  0.00           H  
HETATM   99  H42 UNL     1      -3.759  -3.994   0.843  1.00  0.00           H  
HETATM  100  H43 UNL     1      -3.950  -2.246   1.022  1.00  0.00           H  
HETATM  101  H44 UNL     1      -2.483  -3.077   1.660  1.00  0.00           H  
HETATM  102  H45 UNL     1      -0.695  -2.838   0.501  1.00  0.00           H  
HETATM  103  H46 UNL     1      -1.119   0.055  -0.193  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.281   1.231   0.553  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.485   1.969   4.024  1.00  0.00           H  
HETATM  106  H49 UNL     1      -1.142   0.093   4.594  1.00  0.00           H  
HETATM  107  H50 UNL     1      -1.402   1.807   5.003  1.00  0.00           H  
HETATM  108  H51 UNL     1      -2.438  -0.422   6.235  1.00  0.00           H  
HETATM  109  H52 UNL     1      -4.557  -0.064   4.575  1.00  0.00           H  
HETATM  110  H53 UNL     1      -3.876  -2.004   4.053  1.00  0.00           H  
HETATM  111  H54 UNL     1      -5.534   1.112   2.941  1.00  0.00           H  
HETATM  112  H55 UNL     1      -6.426  -0.877   3.060  1.00  0.00           H  
HETATM  113  H56 UNL     1      -4.518   1.873   1.222  1.00  0.00           H  
HETATM  114  H57 UNL     1      -5.372   2.129  -0.196  1.00  0.00           H  
HETATM  115  H58 UNL     1      -5.396   3.159  -1.609  1.00  0.00           H  
HETATM  116  H59 UNL     1      -4.032   2.420  -4.263  1.00  0.00           H  
HETATM  117  H60 UNL     1      -3.487   3.428  -2.901  1.00  0.00           H  
HETATM  118  H61 UNL     1      -5.878   4.394  -3.542  1.00  0.00           H  
HETATM  119  H62 UNL     1      -7.403   2.984  -2.635  1.00  0.00           H  
HETATM  120  H63 UNL     1      -7.233   2.845  -4.798  1.00  0.00           H  
HETATM  121  H64 UNL     1      -6.703   0.051  -2.885  1.00  0.00           H  
HETATM  122  H65 UNL     1      -8.807  -0.044  -3.088  1.00  0.00           H  
HETATM  123  H66 UNL     1      -7.014  -0.277  -0.610  1.00  0.00           H  
HETATM  124  H67 UNL     1      -8.461   1.115   0.128  1.00  0.00           H  
HETATM  125  H68 UNL     1       0.143   0.334   1.625  1.00  0.00           H  
HETATM  126  H69 UNL     1       0.082  -1.346   2.156  1.00  0.00           H  
HETATM  127  H70 UNL     1       1.282  -2.753   1.844  1.00  0.00           H  
HETATM  128  H71 UNL     1       2.209  -3.119   0.390  1.00  0.00           H  
HETATM  129  H72 UNL     1       2.884  -2.082   1.608  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4    5
CONECT    3   61   62   63
CONECT    4   64
CONECT    5    6   57   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   10   57
CONECT    9   70   71   72
CONECT   10   11   15   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   15   55
CONECT   14   78   79   80
CONECT   15   16   81
CONECT   16   17   18   82
CONECT   17   83
CONECT   18   19   84   85
CONECT   19   20   55   86
CONECT   20   21   22   29
CONECT   21   87   88   89
CONECT   22   23   90   91
CONECT   23   24   92   93
CONECT   24   25   26   94
CONECT   25   95
CONECT   26   27   28   29
CONECT   27   96   97   98
CONECT   28   99  100  101
CONECT   29   30  102
CONECT   30   31   54  103
CONECT   31   32
CONECT   32   33   41  104
CONECT   33   34
CONECT   34   35   37  105
CONECT   35   36  106  107
CONECT   36  108
CONECT   37   38   39  109
CONECT   38  110
CONECT   39   40   41  111
CONECT   40  112
CONECT   41   42  113
CONECT   42   43
CONECT   43   44   52  114
CONECT   44   45
CONECT   45   46   48  115
CONECT   46   47  116  117
CONECT   47  118
CONECT   48   49   50  119
CONECT   49  120
CONECT   50   51   52  121
CONECT   51  122
CONECT   52   53  123
CONECT   53  124
CONECT   54   55  125  126
CONECT   55   56
CONECT   56  127  128  129
END

HMDB0040417
     RDKit          3D
Majonoside R1
129135  0  0  0  0  0  0  0  0999 V2000
    6.8145    4.3980    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    3.1663    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    3.6270    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013    2.7451   -0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.1158    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    1.0157    1.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.1928    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2374    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -0.2453   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -0.5153    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -0.0861    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    0.1474    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    0.0853    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    1.4151    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.1077   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -0.9071   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382   -0.1263   -2.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.7909   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -1.2777   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -2.0611   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8158   -1.4124   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -3.4894   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -4.2500   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -4.2221   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -5.0704    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -2.8020   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.1617   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052   -3.0138    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.0852   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.8226    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347   -0.6012    1.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.6365    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.3633    2.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    1.0514    3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.8356    4.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.5270    5.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -0.0520    3.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.3234    3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    0.2730    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8007   -0.7632    2.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.7580    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7560    0.2340    0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.1115   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    1.2701   -1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    2.4435   -2.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    3.0755   -3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    4.2366   -3.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6990    2.1984   -2.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    2.0953   -4.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    0.8917   -2.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5774    0.7764   -2.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    0.7846   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776    1.6385   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.7106    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098   -1.0933    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.3033    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.5911    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245    5.1609   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1405    4.1244   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104    4.5336    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2088   -3.1191    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -2.0820    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₂O₁₅

Average Molecular Weight

817.0121

Monoisotopic Molecular Weight

816.487121634

IUPAC Name

2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

81534-62-5

SMILES

CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3

InChI Key

TVWNWTCNFUZDDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Primary alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040417)

Source

Endogenous

Endogenous (HMDB: HMDB0040417)

Plant

Plant (HMDB: HMDB0040417)

Animal

Animal (HMDB: HMDB0040417)

Exogenous

Food

Food (HMDB: HMDB0040417)

Tea

Exogenous (HMDB: HMDB0040417)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040417)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040417)

Lipid metabolism pathway (HMDB: HMDB0040417)

Cellular process

Cell signaling (HMDB: HMDB0040417)

Biochemical process

Lipid transport (HMDB: HMDB0040417)

Role

Biological role

Energy source (HMDB: HMDB0040417)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040417)

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	0.51 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-0.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	248.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.49 m³·mol⁻¹	ChemAxon
Polarizability	89.89 Å³	ChemAxon
Number of Rings	7	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-2H]-	308.738	30932474
DeepCCS	[M+Na]+	283.065	30932474
AllCCS	[M+H]+	271.5	32859911
AllCCS	[M+H-H2O]+	271.4	32859911
AllCCS	[M+NH4]+	271.5	32859911
AllCCS	[M+Na]+	271.5	32859911
AllCCS	[M-H]-	252.6	32859911
AllCCS	[M+Na-2H]-	258.5	32859911
AllCCS	[M+HCOO]-	265.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Majonoside R1	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3995.3	Standard polar	33892256
Majonoside R1	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	4916.2	Standard non polar	33892256
Majonoside R1	CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	6077.3	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 - Majonoside R1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Majonoside R1 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	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 - Majonoside R1 10V, Positive-QTOF	splash10-055n-0100907810-b991616107a6d7244cbe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 20V, Positive-QTOF	splash10-004u-0100905100-ba2b2056826b73fbafb1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 40V, Positive-QTOF	splash10-01tl-0200902100-f45fc38dd9c474f41c16	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 10V, Negative-QTOF	splash10-01dv-1500918650-d985f5fe7fc9bd8a2bf7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 20V, Negative-QTOF	splash10-024u-1700904200-492b80829477fdf1ae50	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 40V, Negative-QTOF	splash10-0006-4700900000-34fa7154952b5f85a31a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 10V, Negative-QTOF	splash10-014i-0000001390-748144461d7b79893504	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 20V, Negative-QTOF	splash10-066r-5100012950-90464327bf0570c97e00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 40V, Negative-QTOF	splash10-0a4i-9000003200-312a3fd4be8756e8c851	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 10V, Positive-QTOF	splash10-015a-0000000950-5e1c4e5cc2a4976c728a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 20V, Positive-QTOF	splash10-00l2-2200302920-c7b4ef249d9d976feca9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Majonoside R1 40V, Positive-QTOF	splash10-0007-9100108300-58ff12971b6e947401cd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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
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

FDB020149

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

73818237

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883271

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 Majonoside R1 (HMDB0040417)

MOL for HMDB0040417 (Majonoside R1)

3D MOL for HMDB0040417 (Majonoside R1)

3D SDF for HMDB0040417 (Majonoside R1)

3D-SDF for HMDB0040417 (Majonoside R1)

PDB for HMDB0040417 (Majonoside R1)

3D PDB for HMDB0040417 (Majonoside R1)

SMILES for HMDB0040417 (Majonoside R1)

INCHI for HMDB0040417 (Majonoside R1)

Structure for HMDB0040417 (Majonoside R1)

3D Structure for HMDB0040417 (Majonoside R1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra