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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:09 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038745

Secondary Accession Numbers

HMDB38745

Metabolite Identification

Common Name

Glyuranolide

Description

Glyuranolide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Glyuranolide.

Structure

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

  Mrv0541 01291302072D          

 38 43  0  0  0  0            999 V2000
   -5.6964   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -5.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6964   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -4.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2675   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -4.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5530   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -4.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8386   -3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -3.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1241   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1241   -2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6952   -2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1254   -6.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -3.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -6.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -6.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -7.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 12 28  2  0  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
 21 31  1  6  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 32 31  1  0  0  0  0
 32 34  2  0  0  0  0
 13 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0038745
     RDKit          3D
Glyuranolide
 81 86  0  0  0  0  0  0  0  0999 V2000
   -3.2648   -2.9755    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.2223    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.5894    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.7498    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2506   -1.6037   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -1.3635   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -0.1122   -1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2825    0.6921   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2952   -1.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3871    1.0235   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.7606    0.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7382    1.7206    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.8872    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.7967   -0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3290    0.4942   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.3991   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.1877   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5129   -0.1962   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5020   -1.6494   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.5240   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5820    0.9178    0.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4093   -0.1166    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.1953    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    2.6564    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.9721    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.2407    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.6605    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.2688    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.8910    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9730   -2.3736    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.6302    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2566   -1.2205   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5979   -3.8592    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -3.2953    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3359   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3015    0.4983   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4767    1.0578   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.8873   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    2.6823    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.8228    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    1.3059    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8598    1.8599   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.4339   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.6813   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7099   -0.1134   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -0.2280   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2524    1.8289    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.0345    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2891    3.0361    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
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 37 10  1  0
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 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

  Mrv0541 01291302072D          

 38 43  0  0  0  0            999 V2000
   -5.6964   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4109   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6952   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -6.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -6.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -6.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -7.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 12 28  2  0  0  0  0
 15 29  1  1  0  0  0
 18 30  1  1  0  0  0
 21 31  1  6  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 32 31  1  0  0  0  0
 32 34  2  0  0  0  0
 13 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038745

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20?,21-,22-,23?,27-,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
MKDSBDQLSLPNOQ-OZFAJWBBSA-N

> <FORMULA>
C31H44O6

> <MOLECULAR_WEIGHT>
512.6775

> <EXACT_MASS>
512.31378914

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.795309010685415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.802574749

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489419089743183

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.568950500088846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234668243886

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
138.77809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038745
     RDKit          3D
Glyuranolide
 81 86  0  0  0  0  0  0  0  0999 V2000
   -3.2648   -2.9755    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.2223    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.5894    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.7498    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -0.8315   -0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506   -1.6037   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -1.3635   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -0.1122   -1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2825    0.6921   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2952   -1.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3871    1.0235   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.7606    0.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7382    1.7206    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.8872    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.7967   -0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3290    0.4942   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.3991   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.1877   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.1852   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.1962   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2145   -0.5983 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5020   -1.6494   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.5240   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.6146   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.9178    0.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4093   -0.1166    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.1953    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    2.6564    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.9721    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.2407    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.6605    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.2688    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.8910    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9730   -2.3736    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.6302    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -1.1808    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -1.2205   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.3778    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.8592    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -3.2953    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3359   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -2.6750   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -2.2084   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.6067   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    1.7796   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.4983   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.3629   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.4760   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    1.0578   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.8873   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    2.6823    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.8228    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    1.3059    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    0.2446    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.9219    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.8599   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.4339   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.6813   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -2.2690    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5130   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -2.0698   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    1.4958   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.1134   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -0.2280   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.4983   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.8289    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.0345    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    3.0478   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.0361    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    3.2144    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    1.5090    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.4838    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -0.1000    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.6896    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.6449    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.7091    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.3065    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.1139    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -2.6273    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -2.8272   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -2.9746    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 12 35  1  0
 35 36  2  0
 35 37  1  0
 16  5  1  0
 33 20  1  0
 33  5  1  0
 15  8  1  0
 30 21  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 17 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

HEADER    PROTEIN                                 29-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-13         0                                  
HETATM    1  C   UNK     0     -10.633  -8.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.967  -8.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.967 -10.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.633 -11.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.300 -10.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.300  -8.983   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.966  -8.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.966 -11.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.632 -10.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.632  -8.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.632  -5.903   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.966  -6.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.299  -8.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.299  -6.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.965  -5.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.965  -8.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.631  -8.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.631  -6.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.631  -3.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.965  -4.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.298  -5.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.298  -4.363   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.301 -11.293   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.633 -12.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.967 -12.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.300  -7.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.632  -7.443   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.300  -5.903   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      -3.965  -7.443   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -1.298  -7.443   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.298  -1.283   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.631  -2.053   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.965  -2.823   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.965  -1.283   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.225 -11.953   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.877 -12.697   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.544 -12.749   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.514 -14.289   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11   28                                                  
CONECT   13   10   14   16   35                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   29                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   30                                             
CONECT   19   20   22   32   33                                             
CONECT   20   15   19                                                       
CONECT   21   18   22   31                                                  
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   21   32                                                       
CONECT   32   19   31   34                                                  
CONECT   33   19                                                            
CONECT   34   32                                                            
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0038745
HETATM    1  C1  UNL     1      -3.265  -2.975   1.899  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.642  -2.222   0.844  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.416  -1.589   1.016  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.943  -1.750   2.165  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.819  -0.831  -0.104  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.251  -1.604  -1.362  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.648  -1.363  -1.751  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.366  -0.112  -1.443  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.282   0.692  -2.778  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.851  -0.295  -1.278  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.387   1.024  -0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.982   0.761   0.769  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.738   1.721   1.625  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.472   0.887   0.889  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.767   0.797  -0.394  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.329   0.494  -0.404  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.477   1.399  -0.792  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.963   1.188  -0.959  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.674   2.185  -1.157  1.00  0.00           O  
HETATM   20  C17 UNL     1       1.513  -0.196  -0.885  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.985  -0.214  -0.598  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.502  -1.649  -0.797  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.763   0.524  -1.652  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.244   0.615  -1.359  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.582   0.918   0.048  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.409  -0.117   0.543  1.00  0.00           O  
HETATM   27  C23 UNL     1       4.420   1.195   0.960  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.130   2.656   0.892  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.980   0.972   2.383  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.301   0.241   0.804  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.098   0.661   1.590  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.918  -0.269   1.519  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.666  -0.891   0.157  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.973  -2.374   0.224  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.473  -0.630   0.912  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.981  -1.181   1.933  1.00  0.00           O  
HETATM   37  O6  UNL     1      -5.257  -1.221  -0.332  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.216  -2.378   2.815  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.598  -3.859   2.054  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.258  -3.295   1.591  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.546  -1.336  -2.172  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.098  -2.675  -1.160  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.289  -2.208  -1.342  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.712  -1.607  -2.869  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.302   1.780  -2.549  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.302   0.498  -3.263  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.057   0.363  -3.468  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.294  -0.476  -2.288  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.477   1.058  -0.719  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.877   1.887  -1.112  1.00  0.00           H  
HETATM   51  H14 UNL     1      -5.851   2.682   1.104  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.309   1.823   2.642  1.00  0.00           H  
HETATM   53  H16 UNL     1      -6.768   1.306   1.765  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.151   0.245   1.721  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.357   1.922   1.363  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.860   1.860  -0.812  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.813   2.434  -1.031  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.340  -0.681  -1.848  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.469  -2.269   0.082  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.631  -1.513  -0.947  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.196  -2.070  -1.761  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.447   1.496  -1.952  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.710  -0.113  -2.599  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.836  -0.228  -1.820  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.616   1.498  -1.973  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.252   1.829   0.139  1.00  0.00           H  
HETATM   67  H30 UNL     1       7.250  -0.035   0.002  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.067   3.048  -0.147  1.00  0.00           H  
HETATM   69  H32 UNL     1       3.289   3.036   1.452  1.00  0.00           H  
HETATM   70  H33 UNL     1       5.025   3.214   1.314  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.277   1.509   3.049  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.971   1.484   2.397  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.045  -0.100   2.560  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.659  -0.690   1.352  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.405   0.645   2.687  1.00  0.00           H  
HETATM   76  H39 UNL     1       1.783   1.709   1.472  1.00  0.00           H  
HETATM   77  H40 UNL     1       0.077   0.306   1.926  1.00  0.00           H  
HETATM   78  H41 UNL     1       1.144  -1.114   2.228  1.00  0.00           H  
HETATM   79  H42 UNL     1       1.556  -2.627   1.138  1.00  0.00           H  
HETATM   80  H43 UNL     1       1.303  -2.827  -0.710  1.00  0.00           H  
HETATM   81  H44 UNL     1       0.010  -2.975   0.425  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   16   33
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   15
CONECT    9   45   46   47
CONECT   10   11   37   48
CONECT   11   12   49   50
CONECT   12   13   14   35
CONECT   13   51   52   53
CONECT   14   15   54   55
CONECT   15   16   56
CONECT   16   17   17
CONECT   17   18   57
CONECT   18   19   19   20
CONECT   20   21   33   58
CONECT   21   22   23   30
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   27   66
CONECT   26   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34
CONECT   34   79   80   81
CONECT   35   36   36   37
END

HMDB0038745
     RDKit          3D
Glyuranolide
 81 86  0  0  0  0  0  0  0  0999 V2000
   -3.2648   -2.9755    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.2223    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -1.5894    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430   -1.7498    2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -0.8315   -0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2506   -1.6037   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -1.3635   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -0.1122   -1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2825    0.6921   -2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -0.2952   -1.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3871    1.0235   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9815    0.7606    0.7688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7382    1.7206    1.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.8872    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.7967   -0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3290    0.4942   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.3991   -0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.1877   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.1852   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.1962   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2145   -0.5983 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5020   -1.6494   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    0.5240   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    0.6146   -1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    0.9178    0.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4093   -0.1166    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    1.1953    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    2.6564    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.9721    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.2407    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    0.6605    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -0.2688    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.8910    0.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9730   -2.3736    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.6302    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -1.1808    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2566   -1.2205   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -2.3778    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -3.8592    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -3.2953    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3359   -2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -2.6750   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -2.2084   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -1.6067   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    1.7796   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.4983   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    0.3629   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.4760   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4767    1.0578   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    1.8873   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508    2.6823    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    1.8228    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681    1.3059    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    0.2446    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.9219    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.8599   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    2.4339   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.6813   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -2.2690    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5130   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -2.0698   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    1.4958   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.1134   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -0.2280   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.4983   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.8289    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -0.0345    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    3.0478   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    3.0361    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    3.2144    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    1.5090    3.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.4838    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -0.1000    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.6896    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.6449    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.7091    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.3065    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.1139    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -2.6273    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -2.8272   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -2.9746    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 12 35  1  0
 35 36  2  0
 35 37  1  0
 16  5  1  0
 33 20  1  0
 33  5  1  0
 15  8  1  0
 30 21  1  0
 37 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  6
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  6
 17 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  6
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-hydroxy-11-oxo-12-oleanen-29,22a-olid-27-Oate	HMDB
Methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylic acid	Generator
3,22-Dihydroxy-11-oxo-delta(12)-oleanene-27-alpha-methoxycarbonyl-29-Oic acid	MeSH
Glyuranolide	MeSH

Chemical Formula

C₃₁H₄₄O₆

Average Molecular Weight

512.6775

Monoisotopic Molecular Weight

512.31378914

IUPAC Name

methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

Traditional Name

methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

CAS Registry Number

123914-44-3

SMILES

[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20?,21-,22-,23?,27-,28+,29-,30+,31+/m0/s1

InChI Key

MKDSBDQLSLPNOQ-OZFAJWBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
19-oxosteroid
Oxosteroid
Steroid
Caprolactone
Cyclohexenone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0038745)

Source

Endogenous

Endogenous (HMDB: HMDB0038745)

Plant

Plant (HMDB: HMDB0038745)

Animal

Animal (HMDB: HMDB0038745)

Exogenous

Food

Food (HMDB: HMDB0038745)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038745)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038745)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038745)

Lipid metabolism pathway (HMDB: HMDB0038745)

Cellular process

Cell signaling (HMDB: HMDB0038745)

Biochemical process

Lipid transport (HMDB: HMDB0038745)

Role

Biological role

Energy source (HMDB: HMDB0038745)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038745)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	301 - 303 °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	0.0012 g/L	ALOGPS
logP	3.79	ALOGPS
logP	4.8	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	16.57	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	138.78 m³·mol⁻¹	ChemAxon
Polarizability	56.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.805	30932474
DeepCCS	[M+Na]+	233.052	30932474
AllCCS	[M+H]+	220.9	32859911
AllCCS	[M+H-H2O]+	219.4	32859911
AllCCS	[M+NH4]+	222.2	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	218.8	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyuranolide	[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	4051.2	Standard polar	33892256
Glyuranolide	[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	3629.2	Standard non polar	33892256
Glyuranolide	[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C	4198.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyuranolide,1TMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(=O)C1[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	3837.7	Semi standard non polar	33892256
Glyuranolide,1TMS,isomer #2	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C)=C1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C)C(=O)O4	3780.3	Semi standard non polar	33892256
Glyuranolide,2TMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C)=C1[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	3678.8	Semi standard non polar	33892256
Glyuranolide,2TMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C)=C1[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	3746.2	Standard non polar	33892256
Glyuranolide,1TBDMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(=O)C1[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	4045.9	Semi standard non polar	33892256
Glyuranolide,1TBDMS,isomer #2	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C(C)(C)C)=C1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C)C(=O)O4	4002.0	Semi standard non polar	33892256
Glyuranolide,2TBDMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C(C)(C)C)=C1[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	4088.8	Semi standard non polar	33892256
Glyuranolide,2TBDMS,isomer #1	COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C[C@](C)(C[C@H]3C1=CC(O[Si](C)(C)C(C)(C)C)=C1[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@]12C)C(=O)O4	4204.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glyuranolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyj-0201900000-2af370945107e9ee6142	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyuranolide GC-MS (1 TMS) - 70eV, Positive	splash10-00xu-1131290000-e9cb9681d63512bd7421	2017-10-06	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 - Glyuranolide 10V, Positive-QTOF	splash10-01ot-0000930000-bbcce3f44f49a5edeba0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 20V, Positive-QTOF	splash10-01ot-0100900000-3ee1634c5674f58fab8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 40V, Positive-QTOF	splash10-00m0-2324900000-21d102874cad1084a828	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 10V, Negative-QTOF	splash10-03di-0000690000-3a72b54f4c0de145b299	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 20V, Negative-QTOF	splash10-03xr-0000930000-d3ad3beedea0497db536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 40V, Negative-QTOF	splash10-0ktr-2000900000-f087ac1072654348d3b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 10V, Negative-QTOF	splash10-03di-0000090000-0b08871528dc53be3c09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 20V, Negative-QTOF	splash10-03di-0000290000-0eaf6159be15b68de7cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 40V, Negative-QTOF	splash10-0ikj-2000910000-7f74b0e46504c60a2343	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 10V, Positive-QTOF	splash10-03di-0000590000-9acf1efeaeef01fe7d34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 20V, Positive-QTOF	splash10-03di-0000930000-6732dc10adddc7704308	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyuranolide 40V, Positive-QTOF	splash10-0udj-5836900000-81b6327e8ed9fe98e08c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018156

KNApSAcK ID

Not Available

Chemspider ID

4476521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752447

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870881

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 Glyuranolide (HMDB0038745)

MOL for HMDB0038745 (Glyuranolide)

3D MOL for HMDB0038745 (Glyuranolide)

3D SDF for HMDB0038745 (Glyuranolide)

3D-SDF for HMDB0038745 (Glyuranolide)

PDB for HMDB0038745 (Glyuranolide)

3D PDB for HMDB0038745 (Glyuranolide)

SMILES for HMDB0038745 (Glyuranolide)

INCHI for HMDB0038745 (Glyuranolide)

Structure for HMDB0038745 (Glyuranolide)

3D Structure for HMDB0038745 (Glyuranolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra