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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:59:28 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034195

Secondary Accession Numbers

HMDB34195

Metabolite Identification

Common Name

Convalloside

Description

Convalloside belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a small amount of articles have been published on Convalloside.

Structure

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


  Mrv0541 02241216582D          

 50 56  0  0  0  0            999 V2000
    0.8979    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -2.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177    0.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8177   -2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -3.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -1.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    3.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  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
 30 31  1  0  0  0  0
 30 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  2  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

HMDB0034195
     RDKit          3D
Convalloside
102108  0  0  0  0  0  0  0  0999 V2000
    4.6454   -3.1053    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.6414    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.2098    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.5368    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3578   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.5114    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.5544    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.6278    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.9297   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1958   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.5585   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.4133    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    1.6363    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    0.4785    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.7572    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207    0.7792   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6935    0.3651    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6822   -0.4953    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4196   -0.6077    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4082   -1.3513    2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051    0.2476    3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8858    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9665    0.0930   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.6149   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.3287   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.5762   -1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.1021   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.4476   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.2230   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.2175   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.4396   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.1218   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.9182   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.8907   -2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -0.9022   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.9610   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -1.2855    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -0.3309    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -0.7588    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -0.0054   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    1.3331   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539    2.2325   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    1.8771   -2.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479    1.6904    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    3.0390    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    0.8941    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299    1.4351    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.5484    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -1.2293    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.5352    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -3.2731    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -3.7036    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.0787    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.3250    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.5164    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.5004    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.3298    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.5134    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9953   -1.0947    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    1.9659    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7918    0.8028    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    0.8867   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023   -0.5833   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199   -1.6389   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406   -0.6464   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    1.4222   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.9729   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.0877   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -1.5319   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.0562   -3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.6938   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0880    0.0871   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9133   -2.2429    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -1.8136    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.5320    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0288    3.2766   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013    2.1754   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.9952   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513    1.3441    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    3.4341    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8433    1.2712    3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.9703    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -2.1107    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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 48100  1  0
 49101  1  0
 50102  1  0
M  END


  Mrv0541 02241216582D          

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    6.2462    3.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
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 45 48  2  0  0  0  0
 46 47  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034195

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3

> <INCHI_KEY>
CAYUJEAJKPLCAV-UHFFFAOYSA-N

> <FORMULA>
C35H52O15

> <MOLECULAR_WEIGHT>
712.7784

> <EXACT_MASS>
712.330620994

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
73.83242241362169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.6264241620000017

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939303206128804

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628582799383

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896009723720427

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
169.19980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
convalloside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034195
     RDKit          3D
Convalloside
102108  0  0  0  0  0  0  0  0999 V2000
    4.6454   -3.1053    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.6414    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.2098    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.5368    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3578   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.5114    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.5544    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.6278    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.9297   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1958   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.5585   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.4133    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2744    0.4785    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7207    0.7792   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6822   -0.4953    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4196   -0.6077    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4082   -1.3513    2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051    0.2476    3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8858    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9665    0.0930   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.6149   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.3287   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2698   -0.1021   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9836    1.3331   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3965    1.8771   -2.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479    1.6904    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    3.0390    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    0.8941    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299    1.4351    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1770    0.6938   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.1470   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.9225   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7367   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2724   -2.7793   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    0.0871   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.6154   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -2.2429    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -1.8136    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.5320    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0288    3.2766   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013    2.1754   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.9952   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513    1.3441    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    3.4341    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    0.9522    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    1.2712    3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.9703    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -2.1107    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38  2  1  0
 49 40  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 12 62  1  0
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 13 64  1  0
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 16 67  1  0
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 32 84  1  0
 33 85  1  0
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 34 87  1  0
 35 88  1  0
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 37 90  1  0
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 40 92  1  0
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 43 94  1  0
 43 95  1  0
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 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
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  O   UNK     0       1.676   1.034   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.008   0.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.008  -1.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.676  -0.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.341  -1.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.341  -2.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.676  -3.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.008  -2.815   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.008  -4.355   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.342  -3.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.677  -2.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.677  -1.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.342  -0.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.342   1.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.677   1.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.009   1.034   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.171   2.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.993  -3.585   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.325  -2.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.325  -1.275   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.993  -0.506   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.660  -3.585   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.992  -2.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.327  -3.585   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.660   1.034   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.660  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.992  -1.275   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.327  -0.506   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.661  -1.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.993  -0.506   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.993   1.034   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.661  -2.815   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.993  -3.585   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.993  -5.125   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.328  -5.895   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -11.660  -3.585   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.328  -2.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.328  -1.275   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.660  -0.506   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.171  -2.037   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.009  -0.506   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.474  -0.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.378   0.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.474   1.509   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.949   2.975   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.046   4.222   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.949   5.467   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.415   3.452   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.415   4.992   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.660   5.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13    3   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41   44                                             
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   23   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   33   36   38                                                  
CONECT   38   30   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   12   16   40   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   16   43   45                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46   49                                                       
CONECT   48   45   49                                                       
CONECT   49   47   48   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0034195
HETATM    1  C1  UNL     1       4.645  -3.105   1.899  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.527  -1.641   1.524  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.237  -1.210   1.433  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.533  -1.537   0.307  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.849  -0.358  -0.074  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.467  -0.511   0.003  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.006   0.554   0.986  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.508   0.628   1.051  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.046   0.930  -0.329  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.397   2.196  -0.792  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.406   2.559  -1.953  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.512   1.107  -0.377  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.076   1.413   0.988  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.566   1.636   0.953  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.274   0.479   0.340  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.189  -0.757   1.159  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.721   0.779  -0.021  1.00  0.00           C  
HETATM   18  C15 UNL     1      -8.694   0.365   0.986  1.00  0.00           C  
HETATM   19  C16 UNL     1      -9.682  -0.495   0.878  1.00  0.00           C  
HETATM   20  C17 UNL     1     -10.420  -0.608   2.152  1.00  0.00           C  
HETATM   21  O4  UNL     1     -11.408  -1.351   2.346  1.00  0.00           O  
HETATM   22  O5  UNL     1      -9.805   0.248   3.034  1.00  0.00           O  
HETATM   23  C18 UNL     1      -8.733   0.886   2.377  1.00  0.00           C  
HETATM   24  C19 UNL     1      -7.966   0.093  -1.338  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.640  -0.615  -1.684  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.681   0.329  -1.065  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.816   1.576  -1.674  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.270  -0.102  -0.945  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.769  -0.448  -2.326  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.310  -0.223  -2.533  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.614  -0.217  -1.218  1.00  0.00           C  
HETATM   32  O7  UNL     1      -1.905  -1.440  -0.579  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.110  -0.122  -1.339  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.401  -1.918  -0.867  1.00  0.00           C  
HETATM   35  O8  UNL     1       2.697  -1.891  -2.045  1.00  0.00           O  
HETATM   36  C28 UNL     1       4.552  -0.902  -0.875  1.00  0.00           C  
HETATM   37  O9  UNL     1       5.274  -0.961  -2.039  1.00  0.00           O  
HETATM   38  C29 UNL     1       5.403  -1.285   0.343  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.352  -0.331   0.615  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.649  -0.759   0.444  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.194  -0.005  -0.621  1.00  0.00           O  
HETATM   42  C31 UNL     1       7.984   1.333  -0.307  1.00  0.00           C  
HETATM   43  C32 UNL     1       8.254   2.232  -1.502  1.00  0.00           C  
HETATM   44  O12 UNL     1       7.396   1.877  -2.540  1.00  0.00           O  
HETATM   45  C33 UNL     1       9.048   1.690   0.739  1.00  0.00           C  
HETATM   46  O13 UNL     1       9.053   3.039   1.030  1.00  0.00           O  
HETATM   47  C34 UNL     1       8.756   0.894   1.977  1.00  0.00           C  
HETATM   48  O14 UNL     1       7.730   1.435   2.741  1.00  0.00           O  
HETATM   49  C35 UNL     1       8.539  -0.548   1.623  1.00  0.00           C  
HETATM   50  O15 UNL     1       8.117  -1.229   2.757  1.00  0.00           O  
HETATM   51  H1  UNL     1       3.637  -3.535   2.152  1.00  0.00           H  
HETATM   52  H2  UNL     1       5.266  -3.273   2.804  1.00  0.00           H  
HETATM   53  H3  UNL     1       5.146  -3.704   1.089  1.00  0.00           H  
HETATM   54  H4  UNL     1       4.982  -1.079   2.396  1.00  0.00           H  
HETATM   55  H5  UNL     1       1.802  -2.325   0.583  1.00  0.00           H  
HETATM   56  H6  UNL     1       0.170  -1.516   0.333  1.00  0.00           H  
HETATM   57  H7  UNL     1       0.445   1.500   0.660  1.00  0.00           H  
HETATM   58  H8  UNL     1       0.435   0.330   1.987  1.00  0.00           H  
HETATM   59  H9  UNL     1      -1.755   1.513   1.683  1.00  0.00           H  
HETATM   60  H10 UNL     1      -1.913  -0.307   1.450  1.00  0.00           H  
HETATM   61  H11 UNL     1      -0.885   2.846  -0.092  1.00  0.00           H  
HETATM   62  H12 UNL     1      -3.772   1.948  -1.051  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.791   0.633   1.723  1.00  0.00           H  
HETATM   64  H14 UNL     1      -3.607   2.357   1.335  1.00  0.00           H  
HETATM   65  H15 UNL     1      -5.769   2.583   0.409  1.00  0.00           H  
HETATM   66  H16 UNL     1      -5.885   1.770   2.000  1.00  0.00           H  
HETATM   67  H17 UNL     1      -5.804  -1.657   0.631  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.589  -0.651   2.080  1.00  0.00           H  
HETATM   69  H19 UNL     1      -7.235  -1.012   1.514  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.728   1.904  -0.173  1.00  0.00           H  
HETATM   71  H21 UNL     1      -9.995  -1.095   0.010  1.00  0.00           H  
HETATM   72  H22 UNL     1      -9.057   1.966   2.276  1.00  0.00           H  
HETATM   73  H23 UNL     1      -7.792   0.803   2.924  1.00  0.00           H  
HETATM   74  H24 UNL     1      -8.053   0.887  -2.131  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.802  -0.583  -1.394  1.00  0.00           H  
HETATM   76  H26 UNL     1      -6.620  -1.639  -1.322  1.00  0.00           H  
HETATM   77  H27 UNL     1      -6.541  -0.646  -2.798  1.00  0.00           H  
HETATM   78  H28 UNL     1      -5.862   1.422  -2.641  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.168  -0.973  -0.287  1.00  0.00           H  
HETATM   80  H30 UNL     1      -4.375   0.088  -3.110  1.00  0.00           H  
HETATM   81  H31 UNL     1      -3.980  -1.532  -2.487  1.00  0.00           H  
HETATM   82  H32 UNL     1      -1.866  -1.056  -3.136  1.00  0.00           H  
HETATM   83  H33 UNL     1      -2.177   0.694  -3.127  1.00  0.00           H  
HETATM   84  H34 UNL     1      -1.554  -2.147  -1.156  1.00  0.00           H  
HETATM   85  H35 UNL     1       0.203   0.923  -1.529  1.00  0.00           H  
HETATM   86  H36 UNL     1       0.216  -0.737  -2.173  1.00  0.00           H  
HETATM   87  H37 UNL     1       3.822  -2.943  -0.760  1.00  0.00           H  
HETATM   88  H38 UNL     1       2.272  -2.779  -2.206  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.088   0.087  -0.757  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.920  -1.615  -2.689  1.00  0.00           H  
HETATM   91  H41 UNL     1       5.913  -2.243   0.028  1.00  0.00           H  
HETATM   92  H42 UNL     1       7.737  -1.814   0.115  1.00  0.00           H  
HETATM   93  H43 UNL     1       7.000   1.532   0.144  1.00  0.00           H  
HETATM   94  H44 UNL     1       8.029   3.277  -1.206  1.00  0.00           H  
HETATM   95  H45 UNL     1       9.301   2.175  -1.792  1.00  0.00           H  
HETATM   96  H46 UNL     1       6.463   1.995  -2.264  1.00  0.00           H  
HETATM   97  H47 UNL     1      10.051   1.344   0.354  1.00  0.00           H  
HETATM   98  H48 UNL     1       9.942   3.434   0.826  1.00  0.00           H  
HETATM   99  H49 UNL     1       9.679   0.952   2.619  1.00  0.00           H  
HETATM  100  H50 UNL     1       7.843   1.271   3.711  1.00  0.00           H  
HETATM  101  H51 UNL     1       9.538  -0.970   1.360  1.00  0.00           H  
HETATM  102  H52 UNL     1       8.540  -2.111   2.869  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   38   54
CONECT    3    4
CONECT    4    5   34   55
CONECT    5    6
CONECT    6    7   33   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   12   31
CONECT   10   11   11   61
CONECT   12   13   28   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   17   26
CONECT   16   67   68   69
CONECT   17   18   24   70
CONECT   18   19   19   23
CONECT   19   20   71
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   28
CONECT   27   78
CONECT   28   29   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   33
CONECT   32   84
CONECT   33   85   86
CONECT   34   35   36   87
CONECT   35   88
CONECT   36   37   38   89
CONECT   37   90
CONECT   38   39   91
CONECT   39   40
CONECT   40   41   49   92
CONECT   41   42
CONECT   42   43   45   93
CONECT   43   44   94   95
CONECT   44   96
CONECT   45   46   47   97
CONECT   46   98
CONECT   47   48   49   99
CONECT   48  100
CONECT   49   50  101
CONECT   50  102
END

HMDB0034195
     RDKit          3D
Convalloside
102108  0  0  0  0  0  0  0  0999 V2000
    4.6454   -3.1053    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.6414    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371   -1.2098    1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.5368    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -0.3578   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -0.5114    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061    0.5544    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.6278    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.9297   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.1958   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.5585   -1.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    1.1073   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    1.4133    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    1.6363    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    0.4785    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.7572    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7207    0.7792   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6935    0.3651    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6822   -0.4953    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4196   -0.6077    2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4082   -1.3513    2.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8051    0.2476    3.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8858    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9665    0.0930   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -0.6149   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.3287   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163    1.5762   -1.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.1021   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -0.4476   -2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.2230   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.2175   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.4396   -0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.1218   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.9182   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.8907   -2.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -0.9022   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -0.9610   -2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -1.2855    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -0.3309    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490   -0.7588    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935   -0.0054   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    1.3331   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539    2.2325   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    1.8771   -2.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0479    1.6904    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0527    3.0390    1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    0.8941    1.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7299    1.4351    2.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388   -0.5484    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -1.2293    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.5352    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -3.2731    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -3.7036    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.0787    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -2.3250    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -1.5164    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    1.5004    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.3298    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547    1.5134    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -0.3073    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    2.8458   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    1.9484   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.6326    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    2.3569    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7690    2.5832    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    1.7704    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042   -1.6565    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885   -0.6506    2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347   -1.0122    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7279    1.9043   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9953   -1.0947    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0567    1.9659    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7918    0.8028    2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    0.8867   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023   -0.5833   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6199   -1.6389   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5406   -0.6464   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617    1.4222   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -0.9729   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.0877   -3.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -1.5319   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.0562   -3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    0.6938   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.1470   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.9225   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -0.7367   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -2.9432   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724   -2.7793   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    0.0871   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -1.6154   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -2.2429    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -1.8136    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.5320    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0288    3.2766   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013    2.1754   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.9952   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0513    1.3441    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    3.4341    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    0.9522    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    1.2712    3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5381   -0.9703    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5400   -2.1107    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
  4 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38  2  1  0
 49 40  1  0
 33  6  1  0
 31  9  1  0
 28 12  1  0
 26 15  1  0
 23 18  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bogoroside	HMDB
Convalloside	MeSH
Neoconvalloside	MeSH

Chemical Formula

C₃₅H₅₂O₁₅

Average Molecular Weight

712.7784

Monoisotopic Molecular Weight

712.330620994

IUPAC Name

5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

convalloside

CAS Registry Number

13473-51-3

SMILES

CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3

InChI Key

CAYUJEAJKPLCAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylamines (CHEBI:15997 )
a small molecule (CPD-630 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034195)

Biofluid or Excreta

Urine (HMDB: HMDB0034195)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034195)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034195)

Source

Endogenous

Endogenous (HMDB: HMDB0034195)

Animal

Animal (HMDB: HMDB0034195)

Exogenous

Food

Food (HMDB: HMDB0034195)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034195)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034195)

Cellular process

Cell signaling (HMDB: HMDB0034195)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034195)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034195)

Nutrient

Nutrient (HMDB: HMDB0034195)

Molecular messenger

Signaling molecule (HMDB: HMDB0034195)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034195)

Emulsifier (HMDB: HMDB0034195)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	201 - 204 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-1.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.2 m³·mol⁻¹	ChemAxon
Polarizability	73.83 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
DarkChem	[M+H]+	255.831	31661259
DarkChem	[M-H]-	244.473	31661259
DeepCCS	[M+H]+	256.244	30932474
DeepCCS	[M-H]-	254.396	30932474
DeepCCS	[M-2H]-	287.636	30932474
DeepCCS	[M+Na]+	261.854	30932474
AllCCS	[M+H]+	253.3	32859911
AllCCS	[M+H-H2O]+	253.1	32859911
AllCCS	[M+NH4]+	253.5	32859911
AllCCS	[M+Na]+	253.5	32859911
AllCCS	[M-H]-	241.6	32859911
AllCCS	[M+Na-2H]-	245.5	32859911
AllCCS	[M+HCOO]-	249.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Convalloside	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	3949.8	Standard polar	33892256
Convalloside	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	5018.0	Standard non polar	33892256
Convalloside	CC1OC(OC2CCC3(C=O)C4CCC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O	6008.1	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 - Convalloside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Convalloside 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 - Convalloside 10V, Positive-QTOF	splash10-053j-0006359100-87014b976001687c01f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Positive-QTOF	splash10-053i-0209452000-8dd1737cc75ae5c618f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Positive-QTOF	splash10-0a4s-0728931000-dba9fb83ee870a14b87e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Positive-QTOF	splash10-053j-0006359100-87014b976001687c01f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Positive-QTOF	splash10-053i-0209452000-8dd1737cc75ae5c618f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Positive-QTOF	splash10-0a4s-0728931000-dba9fb83ee870a14b87e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Positive-QTOF	splash10-053j-0006359100-87014b976001687c01f6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Positive-QTOF	splash10-053i-0209452000-8dd1737cc75ae5c618f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Positive-QTOF	splash10-0a4s-0728931000-dba9fb83ee870a14b87e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Negative-QTOF	splash10-0ikl-1327589700-78a5d272fa8fc19734cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Negative-QTOF	splash10-0uei-2409783000-d676d01ccde8ec2195c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Negative-QTOF	splash10-0udi-2307910000-8c0d262ebbd38e1412a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Negative-QTOF	splash10-0ikl-1327589700-78a5d272fa8fc19734cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Negative-QTOF	splash10-0uei-2409783000-d676d01ccde8ec2195c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Negative-QTOF	splash10-0udi-2307910000-8c0d262ebbd38e1412a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Negative-QTOF	splash10-0ikl-1327589700-78a5d272fa8fc19734cd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Negative-QTOF	splash10-0uei-2409783000-d676d01ccde8ec2195c2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Negative-QTOF	splash10-0udi-2307910000-8c0d262ebbd38e1412a4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Negative-QTOF	splash10-03di-0000021900-2b0cb795bc75fbe72174	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Negative-QTOF	splash10-03dm-4435439600-c32dc02468b068b85370	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Negative-QTOF	splash10-006t-4914850000-a9a78bd6453b3385e7aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 10V, Positive-QTOF	splash10-03xs-0001019400-13ff64323cb49b8caca2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 20V, Positive-QTOF	splash10-066r-0208229200-597422432471b1309b57	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Convalloside 40V, Positive-QTOF	splash10-03dj-1690310000-ac0638e6a7a8ff51ce6c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

FDB012491

KNApSAcK ID

C00054065

Chemspider ID

2681133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3438253

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 Convalloside (HMDB0034195)

MOL for HMDB0034195 (Convalloside)

3D MOL for HMDB0034195 (Convalloside)

3D SDF for HMDB0034195 (Convalloside)

3D-SDF for HMDB0034195 (Convalloside)

PDB for HMDB0034195 (Convalloside)

3D PDB for HMDB0034195 (Convalloside)

SMILES for HMDB0034195 (Convalloside)

INCHI for HMDB0034195 (Convalloside)

Structure for HMDB0034195 (Convalloside)

3D Structure for HMDB0034195 (Convalloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra