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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:16:43 UTC

Update Date

2022-03-07 02:55:10 UTC

HMDB ID

HMDB0037036

Secondary Accession Numbers

HMDB37036

Metabolite Identification

Common Name

Glycinoeclepin C

Description

Glycinoeclepin C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Glycinoeclepin C.

Structure

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

  Mrv0541 06291321492D          

 37 41  0  0  0  0            999 V2000
   -2.7179    5.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4324    5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    5.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0034    5.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0034    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    4.5540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5758    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2902    3.7290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5758    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    3.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2903    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758    4.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    2.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    2.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    6.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034    6.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    6.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2101    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    6.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6391    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    6.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    7.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    5.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    6.4570    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  2  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 16 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  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  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  1  0  0  0
 11 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  1  0  0  0
  6 25  1  6  0  0  0
  5 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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 28 35  1  1  0  0  0
 26 36  1  6  0  0  0
  5 37  1  1  0  0  0
  9 35  1  0  0  0  0
M  END

HMDB0037036
     RDKit          3D
Glycinoeclepin C
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.0424    2.3357   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    1.0988   -2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -0.0823   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.1737   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6016   -1.5963   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.5273    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9457   -2.7867    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.6427    1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -0.5074    2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.7016    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.9609   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.0593   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.1921   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.1128   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.4824   -2.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.0425   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.6130    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.9054   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.0983    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3858   -0.0304    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.4134    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    1.7740    0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8994    1.2783   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.8969   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    1.5313   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    0.7068    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.3533   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.3710   -1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.7114    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.6676    1.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6027    0.6307    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.9620    0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8814   -2.3619    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.7278   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.1805   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    0.1470   -3.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    2.4258   -3.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    2.5474   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4376    3.2252   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.9517   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4352   -2.2054   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -0.8857    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -2.8263    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -2.9481    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8285    0.5262    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.2802    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.7221    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.5063    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.7793   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.5122   -3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0698   -1.1589   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8194    1.4738    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    2.8385    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.0509   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    1.4896   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.5989   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.8633   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026    1.5047    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -0.2786    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6686   -1.5495    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
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 11 12  2  0
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 32 33  1  6
 10 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 34  4  1  0
 32  8  1  0
 32 12  1  0
 23 19  1  0
 27 19  1  0
  1 38  1  0
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  4 42  1  6
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  7 48  1  0
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 29 68  1  0
 29 69  1  0
 30 70  1  1
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 37 75  1  0
M  END

  Mrv0541 06291321492D          

 37 41  0  0  0  0            999 V2000
   -2.7179    5.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4324    5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3535    6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
 12 13  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  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  1  0  0  0
 11 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  1  0  0  0
  6 25  1  6  0  0  0
  5 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  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 28 35  1  1  0  0  0
 26 36  1  6  0  0  0
  5 37  1  1  0  0  0
  9 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037036

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1

> <INCHI_KEY>
QEICCHKVLICFMW-ZTXCTZRESA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.6072

> <EXACT_MASS>
514.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.01745081737244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.477939230333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.728142352684983

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120481544351647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9993874280265285

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
135.854

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037036
     RDKit          3D
Glycinoeclepin C
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.0424    2.3357   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    1.0988   -2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -0.0823   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.1737   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6016   -1.5963   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.5273    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9457   -2.7867    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.6427    1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -0.5074    2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.7016    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.9609   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.0593   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.1921   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.1128   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.4824   -2.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.0425   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.6130    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.9054   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.0983    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3858   -0.0304    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.4134    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    1.7740    0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8994    1.2783   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.8969   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    1.5313   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    0.7068    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.3533   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.3710   -1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.7114    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.6676    1.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6027    0.6307    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.9620    0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8814   -2.3619    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.7278   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.1805   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    0.1470   -3.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    2.4258   -3.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    2.5474   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    2.3550   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376    3.2252   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.9517   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    0.1265   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.9160   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -2.2054   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -0.8857    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -2.8263    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -2.9481    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -3.7048    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.5262    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.2802    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.7221    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.5063    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.7793   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.5122   -3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -1.9719    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.1589   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.3536    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.6558    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    2.0652    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    1.4738    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    2.8385    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.0509   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    1.4896   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.5989   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.8633   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026    1.5047    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -0.2786    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.2447    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -1.5495    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3639    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    1.2224    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.3043   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -3.0813    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.7345    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937    3.0629   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 10 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 34  4  1  0
 32  8  1  0
 32 12  1  0
 23 19  1  0
 27 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  1
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 37 75  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0      -5.073  10.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407  10.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.407   8.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.073   7.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.275  10.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.740  10.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.740   8.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.275   8.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.370   9.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.741   9.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.074   8.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.408   9.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.742   8.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.742   6.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.408   6.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.074   6.961   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.741   6.191   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.408   4.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.742   5.421   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.408   7.731   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.073   6.191   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.740   5.421   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.407   5.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.073  12.351   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.740  11.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.942  11.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.392  12.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726  11.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.060  12.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.393  11.287   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.727  12.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.393   9.747   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.061  11.287   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.727  13.597   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.726   9.747   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.281  10.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.254  12.053   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    7   21                                                  
CONECT    5    6    9   26   37                                             
CONECT    6    1    5    7   25                                             
CONECT    7    4    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   35                                                  
CONECT   10    3   11                                                       
CONECT   11   10   16   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18   19                                             
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   14   11                                                       
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    1                                                            
CONECT   25    6                                                            
CONECT   26    5   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   28    9                                                       
CONECT   36   26                                                            
CONECT   37    5                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0037036
HETATM    1  C1  UNL     1      -5.042   2.336  -1.983  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.697   1.099  -2.476  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.125  -0.082  -2.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.829  -0.174  -1.515  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.602  -1.596  -0.993  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.668  -1.527   0.497  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.946  -2.787   1.222  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.592  -0.643   1.071  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.936  -0.507   2.562  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.824   0.702   0.388  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.606   0.961  -0.440  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.704   0.059  -0.211  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.658  -0.192  -0.711  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.943   0.113  -2.082  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.002   0.482  -2.849  1.00  0.00           O  
HETATM   16  O2  UNL     1       2.174   0.043  -2.651  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.572  -0.613   0.212  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.935  -0.905  -0.177  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.052  -0.098   0.316  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.386  -0.030   1.742  1.00  0.00           C  
HETATM   21  C19 UNL     1       4.889   1.413   1.920  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.094   1.774   0.452  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.899   1.278  -0.067  1.00  0.00           O  
HETATM   24  C21 UNL     1       6.119   0.897  -0.222  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.466   1.531  -1.553  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.381   0.707   0.548  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.340  -0.353  -0.431  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.572  -1.371  -1.023  1.00  0.00           O  
HETATM   29  C25 UNL     1       1.168  -0.711   1.645  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.279  -0.668   1.967  1.00  0.00           C  
HETATM   31  O5  UNL     1      -0.603   0.631   2.410  1.00  0.00           O  
HETATM   32  C27 UNL     1      -1.202  -0.962   0.800  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.881  -2.362   0.385  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.906   0.728  -0.459  1.00  0.00           O  
HETATM   35  C29 UNL     1      -6.958   1.181  -3.198  1.00  0.00           C  
HETATM   36  O7  UNL     1      -7.523   0.147  -3.622  1.00  0.00           O  
HETATM   37  O8  UNL     1      -7.519   2.426  -3.406  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.290   2.547  -0.926  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.957   2.355  -2.131  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.438   3.225  -2.552  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.644  -0.952  -2.637  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.051   0.127  -2.258  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.666  -1.916  -1.437  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.435  -2.205  -1.410  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.604  -0.886   0.671  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.976  -2.826   1.696  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.279  -2.948   2.118  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.971  -3.705   0.563  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.829   0.526   2.928  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.434  -1.280   3.139  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.038  -0.722   2.669  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.962   1.506   1.147  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.484   1.779  -1.139  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.361  -0.512  -3.492  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.155  -1.972   0.289  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.070  -1.159  -1.241  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.694  -0.354   2.495  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.333  -0.656   1.947  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.085   2.065   2.295  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.819   1.474   2.481  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.241   2.839   0.296  1.00  0.00           H  
HETATM   62  H25 UNL     1       5.899   1.051  -2.363  1.00  0.00           H  
HETATM   63  H26 UNL     1       7.555   1.490  -1.749  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.183   2.599  -1.546  1.00  0.00           H  
HETATM   65  H28 UNL     1       8.274   0.863  -0.117  1.00  0.00           H  
HETATM   66  H29 UNL     1       7.503   1.505   1.338  1.00  0.00           H  
HETATM   67  H30 UNL     1       7.504  -0.279   1.023  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.608   0.245   2.097  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.669  -1.550   2.154  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.455  -1.364   2.815  1.00  0.00           H  
HETATM   71  H34 UNL     1       0.181   1.222   2.385  1.00  0.00           H  
HETATM   72  H35 UNL     1      -0.466  -2.304  -0.668  1.00  0.00           H  
HETATM   73  H36 UNL     1      -1.682  -3.081   0.355  1.00  0.00           H  
HETATM   74  H37 UNL     1       0.016  -2.734   0.963  1.00  0.00           H  
HETATM   75  H38 UNL     1      -7.694   3.063  -2.663  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   35
CONECT    3    4   41
CONECT    4    5   34   42
CONECT    5    6   43   44
CONECT    6    7    8   45
CONECT    7   46   47   48
CONECT    8    9   10   32
CONECT    9   49   50   51
CONECT   10   11   34   52
CONECT   11   12   12   53
CONECT   12   13   32
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   54
CONECT   17   18   29
CONECT   18   19   55   56
CONECT   19   20   23   27
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   24   25   26   27
CONECT   25   62   63   64
CONECT   26   65   66   67
CONECT   27   28   28
CONECT   29   30   68   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33
CONECT   33   72   73   74
CONECT   35   36   36   37
CONECT   37   75
END

HMDB0037036
     RDKit          3D
Glycinoeclepin C
 75 79  0  0  0  0  0  0  0  0999 V2000
   -5.0424    2.3357   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    1.0988   -2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251   -0.0823   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.1737   -1.5150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6016   -1.5963   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.5273    0.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9457   -2.7867    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.6427    1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9358   -0.5074    2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.7016    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    0.9609   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.0593   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.1921   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.1128   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.4824   -2.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.0425   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -0.6130    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.9054   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.0983    0.3161 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3858   -0.0304    1.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.4134    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939    1.7740    0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8994    1.2783   -0.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.8969   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658    1.5313   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    0.7068    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -0.3533   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.3710   -1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.7114    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.6676    1.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6027    0.6307    2.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.9620    0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8814   -2.3619    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.7278   -0.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.1805   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    0.1470   -3.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5195    2.4258   -3.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    2.5474   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    2.3550   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4376    3.2252   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.9517   -2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507    0.1265   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.9160   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -2.2054   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -0.8857    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -2.8263    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -2.9481    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -3.7048    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    0.5262    2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.2802    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.7221    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.5063    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.7793   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.5122   -3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -1.9719    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.1589   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -0.3536    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333   -0.6558    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    2.0652    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    1.4738    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    2.8385    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.0509   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    1.4896   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.5989   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    0.8633   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026    1.5047    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5045   -0.2786    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    0.2447    2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -1.5495    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.3639    2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    1.2224    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.3043   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -3.0813    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.7345    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6937    3.0629   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 10 34  1  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 34  4  1  0
 32  8  1  0
 32 12  1  0
 23 19  1  0
 27 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  1
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  1
 31 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 37 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4R,4AS,4BR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4ah,4BH,5H,6H,9ah-indeno[2,1-b]pyran-8-carboxylate	HMDB

Chemical Formula

C₂₉H₃₈O₈

Average Molecular Weight

514.6072

Monoisotopic Molecular Weight

514.256668192

IUPAC Name

(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1

InChI Key

QEICCHKVLICFMW-ZTXCTZRESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Dicarboxylic acid or derivatives
3-furanone
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037036)
Membrane (HMDB: HMDB0037036)

Source

Exogenous

Exogenous (HMDB: HMDB0037036)

Food

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0037036)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0081 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.48	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.85 m³·mol⁻¹	ChemAxon
Polarizability	55.02 Å³	ChemAxon
Number of Rings	5	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]-	257.27	30932474
DeepCCS	[M+Na]+	231.576	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	230.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycinoeclepin C	C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O	5465.8	Standard polar	33892256
Glycinoeclepin C	C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O	3444.4	Standard non polar	33892256
Glycinoeclepin C	C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O	3892.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycinoeclepin C,1TMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O	3740.7	Semi standard non polar	33892256
Glycinoeclepin C,1TMS,isomer #2	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C)[C@]32C)O1)C(=O)O	3743.2	Semi standard non polar	33892256
Glycinoeclepin C,1TMS,isomer #3	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O[Si](C)(C)C	3758.5	Semi standard non polar	33892256
Glycinoeclepin C,2TMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C)[C@]32C)O1)C(=O)O	3654.4	Semi standard non polar	33892256
Glycinoeclepin C,2TMS,isomer #2	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O[Si](C)(C)C	3616.8	Semi standard non polar	33892256
Glycinoeclepin C,2TMS,isomer #3	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C)[C@]32C)O1)C(=O)O[Si](C)(C)C	3645.2	Semi standard non polar	33892256
Glycinoeclepin C,3TMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C)[C@]32C)O1)C(=O)O[Si](C)(C)C	3542.4	Semi standard non polar	33892256
Glycinoeclepin C,1TBDMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O	3977.7	Semi standard non polar	33892256
Glycinoeclepin C,1TBDMS,isomer #2	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]32C)O1)C(=O)O	3966.5	Semi standard non polar	33892256
Glycinoeclepin C,1TBDMS,isomer #3	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O[Si](C)(C)C(C)(C)C	4021.3	Semi standard non polar	33892256
Glycinoeclepin C,2TBDMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]32C)O1)C(=O)O	4122.5	Semi standard non polar	33892256
Glycinoeclepin C,2TBDMS,isomer #2	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@]32C)O1)C(=O)O[Si](C)(C)C(C)(C)C	4115.3	Semi standard non polar	33892256
Glycinoeclepin C,2TBDMS,isomer #3	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]32C)O1)C(=O)O[Si](C)(C)C(C)(C)C	4153.6	Semi standard non polar	33892256
Glycinoeclepin C,3TBDMS,isomer #1	C/C(=C\[C@@H]1C[C@@H](C)[C@]2(C)C(C=C3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]32C)O1)C(=O)O[Si](C)(C)C(C)(C)C	4260.5	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 - Glycinoeclepin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-0233900000-090c2cc66515174ce960	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycinoeclepin C GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2200079000-53bc860b1f008b5b39e7	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 - Glycinoeclepin C 10V, Positive-QTOF	splash10-00kb-0001910000-317bf818aff03e7c6319	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 20V, Positive-QTOF	splash10-0fxt-2005900000-8686663e54e538f3ab0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 40V, Positive-QTOF	splash10-0v4r-7219600000-c1d943126847ec639db1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 10V, Negative-QTOF	splash10-03di-1100970000-0a7d511c2da2c2cbc02e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 20V, Negative-QTOF	splash10-0uxr-1101910000-2453f7e284fcb4c74cde	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 40V, Negative-QTOF	splash10-0udi-7809600000-75f94491c84c80412d23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 10V, Negative-QTOF	splash10-03xr-0000960000-8ce06de5f88eea17310d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 20V, Negative-QTOF	splash10-0006-0001910000-b1d142408ed1f1fd56e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 40V, Negative-QTOF	splash10-00b9-1002900000-2c4f08a0685feb6ef74b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 10V, Positive-QTOF	splash10-014j-0001950000-1916fd90a567b7b772d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 20V, Positive-QTOF	splash10-0fvi-0000900000-ca768a60beb0ed24cd20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycinoeclepin C 40V, Positive-QTOF	splash10-0l06-7937620000-1902a20fddd0b745e9b1	2021-09-23	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

FDB016017

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752131

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 Glycinoeclepin C (HMDB0037036)

MOL for HMDB0037036 (Glycinoeclepin C)

3D MOL for HMDB0037036 (Glycinoeclepin C)

3D SDF for HMDB0037036 (Glycinoeclepin C)

3D-SDF for HMDB0037036 (Glycinoeclepin C)

PDB for HMDB0037036 (Glycinoeclepin C)

3D PDB for HMDB0037036 (Glycinoeclepin C)

SMILES for HMDB0037036 (Glycinoeclepin C)

INCHI for HMDB0037036 (Glycinoeclepin C)

Structure for HMDB0037036 (Glycinoeclepin C)

3D Structure for HMDB0037036 (Glycinoeclepin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra