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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:24:08 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036282

Secondary Accession Numbers

HMDB36282

Metabolite Identification

Common Name

6-Hydroxydesacetyluvaricin (incorr.)

Description

6-Hydroxydesacetyluvaricin (incorr.) belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on 6-Hydroxydesacetyluvaricin (incorr.).

Structure

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


  Mrv0541 02241219082D          

 42 44  0  0  0  0            999 V2000
   -5.6694    0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7423   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694    2.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 39  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

HMDB0036282
     RDKit          3D
6-Hydroxydesacetyluvaricin (incorr.)
104106  0  0  0  0  0  0  0  0999 V2000
  -10.7698    1.6054    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589    2.1965   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    1.5252   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4108    0.1560   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0941   -0.8483   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551   -2.2535   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -2.4279   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874   -2.1000    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -2.2845    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.9417    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -1.3469    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724    0.1001    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.4201    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.6392    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.0610    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.9489    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9067    1.9123   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.1255   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    2.7948   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.1987   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.2054   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.6266   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5839   -0.7337    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    0.3516    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.0679    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6472   -1.0070    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -2.1654    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.3983    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -2.3428    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   -1.7503   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5060   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    0.6769   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    1.6490   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2689    2.3487   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2683   -0.3884    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6277    0.8146    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -1.4494    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1976    1.1228    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1071    3.3070   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
M  END


  Mrv0541 02241219082D          

 42 44  0  0  0  0            999 V2000
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   -5.6694   -2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4569    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3131    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7423   -3.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5453    2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4427    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036282

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-14-11-8-7-9-12-17-28(36)18-15-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

> <INCHI_KEY>
RVEYLRYYFXLLCT-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.8626

> <EXACT_MASS>
594.449554338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.91417216386971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
7.793054603333332

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432265089250958

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469088860197

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2442604996724325

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
167.19460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036282
     RDKit          3D
6-Hydroxydesacetyluvaricin (incorr.)
104106  0  0  0  0  0  0  0  0999 V2000
  -10.7698    1.6054    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589    2.1965   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    1.5252   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4108    0.1560   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0941   -0.8483   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551   -2.2535   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -2.4279   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874   -2.1000    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -2.2845    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.9417    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -1.3469    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724    0.1001    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    0.4201    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -0.6392    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.0610    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.9489    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.1461    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682    1.2074    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.9123   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    1.1255   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    2.7948   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    2.1987   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.2054   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.6266   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -0.1159    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -0.7337    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    0.3516    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.0679    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6472   -1.0070    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -2.1654    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.3983    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -2.3428    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1816   -1.7503   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.5060   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    0.6769   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    1.6490   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6430    0.9303    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2683   -0.3884    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8893   -1.3564    0.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.8146    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -1.4494    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2878    2.4737    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976    1.1228    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1071    3.3070   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8742    2.1399   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4751    2.2386   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4274   -0.0841   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3217    0.2288   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8784   -0.5993    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7199   -2.5738   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4265   -1.9786   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9203   -3.5401   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3473   -2.7865    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.0492    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -3.3382    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4641    3.4275   -1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    3.0826   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    1.8296    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.7493   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    0.3728   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.0017   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    1.4893   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    0.4426    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.0110    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -1.2282    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -1.4685    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.9924    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1085    1.0345    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575    0.8487    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -0.4413    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   -0.4579   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850   -2.7341   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5093   -0.5239    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289   -1.9698    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -3.2538    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -2.5663    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4433    2.5154   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1387    1.8262   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6006    3.3488   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 18 41  1  0
 14 42  1  0
 42 11  1  0
 41 15  1  0
 39 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 35100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.583   1.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.583  -0.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.121  -0.948   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.220   0.296   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.121   1.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.583  -2.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.583  -4.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.121  -5.006   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.220  -3.762   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.121  -2.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.121   3.074   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.455   3.844   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.787   3.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.453   3.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.119   3.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.785   3.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.451   3.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.117   3.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.217   3.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.551   3.074   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.885   3.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.218   3.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.552   3.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.886   3.074   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.220   3.844   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.121  -6.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.787  -7.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.453  -6.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.119  -7.315   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.785  -6.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.451  -7.315   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.117  -6.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.217  -7.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.551  -6.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.220   5.383   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.682   3.370   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.583   4.614   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.682   5.853   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.885   5.383   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.160   7.315   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.160   1.907   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.455  -7.315   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4   11                                                  
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    3    6    9                                                  
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   35   36                                                  
CONECT   26    8   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   25   38                                                       
CONECT   36   25   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   35   37   40                                                  
CONECT   39   21                                                            
CONECT   40   38                                                            
CONECT   41   36                                                            
CONECT   42   26                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0036282
HETATM    1  C1  UNL     1     -10.770   1.605   0.701  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.959   2.196  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.969   1.525  -1.715  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.411   0.156  -1.843  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.094  -0.848  -1.014  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.555  -2.254  -1.198  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.118  -2.428  -0.864  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.787  -2.100   0.571  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.337  -2.284   0.924  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.219  -1.942   2.279  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.477  -1.347   0.132  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.772   0.100   0.304  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.059   0.420   1.601  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.982  -0.639   1.602  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.646   0.061   1.521  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.558  -0.949   1.298  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.592  -0.146   0.419  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.268   1.207   0.343  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.907   1.912  -0.935  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.956   1.125  -2.062  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.261   2.795  -0.768  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.560   2.199  -0.353  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.083   1.205  -1.361  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.404   0.627  -0.928  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.273  -0.116   0.346  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.584  -0.734   0.838  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.570   0.352   1.066  1.00  0.00           C  
HETATM   28  C26 UNL     1       6.896  -0.068   1.586  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.647  -1.007   0.689  1.00  0.00           C  
HETATM   30  O3  UNL     1       6.943  -2.165   0.493  1.00  0.00           O  
HETATM   31  C28 UNL     1       8.945  -1.398   1.391  1.00  0.00           C  
HETATM   32  C29 UNL     1       9.778  -2.343   0.568  1.00  0.00           C  
HETATM   33  C30 UNL     1      10.182  -1.750  -0.760  1.00  0.00           C  
HETATM   34  C31 UNL     1      10.998  -0.506  -0.566  1.00  0.00           C  
HETATM   35  C32 UNL     1      10.646   0.677  -1.020  1.00  0.00           C  
HETATM   36  C33 UNL     1      11.682   1.649  -0.643  1.00  0.00           C  
HETATM   37  C34 UNL     1      12.269   2.349  -1.860  1.00  0.00           C  
HETATM   38  O4  UNL     1      12.643   0.930   0.064  1.00  0.00           O  
HETATM   39  C35 UNL     1      12.268  -0.388   0.133  1.00  0.00           C  
HETATM   40  O5  UNL     1      12.889  -1.356   0.694  1.00  0.00           O  
HETATM   41  O6  UNL     1      -2.628   0.815   0.320  1.00  0.00           O  
HETATM   42  O7  UNL     1      -4.132  -1.449   0.510  1.00  0.00           O  
HETATM   43  H1  UNL     1     -11.564   0.932   0.374  1.00  0.00           H  
HETATM   44  H2  UNL     1     -11.288   2.474   1.269  1.00  0.00           H  
HETATM   45  H3  UNL     1     -10.198   1.123   1.516  1.00  0.00           H  
HETATM   46  H4  UNL     1     -10.107   3.307  -0.484  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.874   2.140  -0.032  1.00  0.00           H  
HETATM   48  H6  UNL     1     -11.056   1.541  -2.100  1.00  0.00           H  
HETATM   49  H7  UNL     1      -9.475   2.239  -2.449  1.00  0.00           H  
HETATM   50  H8  UNL     1      -9.427  -0.084  -2.942  1.00  0.00           H  
HETATM   51  H9  UNL     1      -8.322   0.229  -1.521  1.00  0.00           H  
HETATM   52  H10 UNL     1     -11.179  -0.829  -1.192  1.00  0.00           H  
HETATM   53  H11 UNL     1      -9.878  -0.599   0.065  1.00  0.00           H  
HETATM   54  H12 UNL     1      -9.720  -2.574  -2.236  1.00  0.00           H  
HETATM   55  H13 UNL     1     -10.154  -2.942  -0.552  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.426  -1.979  -1.592  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.920  -3.540  -0.957  1.00  0.00           H  
HETATM   58  H16 UNL     1      -8.347  -2.786   1.270  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.054  -1.049   0.757  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.002  -3.338   0.768  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.091  -1.927   2.733  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.574  -1.585  -0.962  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.808   0.409   0.308  1.00  0.00           H  
HETATM   64  H22 UNL     1      -5.229   0.638  -0.524  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.634   1.434   1.592  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.771   0.335   2.427  1.00  0.00           H  
HETATM   67  H25 UNL     1      -4.051  -1.226   2.559  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.464   0.720   2.381  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.095  -1.261   2.235  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.950  -1.827   0.736  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.365  -0.148   0.932  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.603  -0.604  -0.592  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.091   1.777   1.248  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.795   2.644  -1.101  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.775   0.560  -2.049  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.024   3.556   0.031  1.00  0.00           H  
HETATM   77  H35 UNL     1       0.464   3.428  -1.683  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.295   3.083  -0.322  1.00  0.00           H  
HETATM   79  H37 UNL     1       1.563   1.830   0.672  1.00  0.00           H  
HETATM   80  H38 UNL     1       2.265   1.749  -2.348  1.00  0.00           H  
HETATM   81  H39 UNL     1       1.383   0.373  -1.517  1.00  0.00           H  
HETATM   82  H40 UNL     1       3.780   0.002  -1.770  1.00  0.00           H  
HETATM   83  H41 UNL     1       4.108   1.489  -0.877  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.779   0.443   1.131  1.00  0.00           H  
HETATM   85  H43 UNL     1       2.614  -1.011   0.135  1.00  0.00           H  
HETATM   86  H44 UNL     1       4.358  -1.228   1.789  1.00  0.00           H  
HETATM   87  H45 UNL     1       4.846  -1.468   0.049  1.00  0.00           H  
HETATM   88  H46 UNL     1       5.745   0.992   0.172  1.00  0.00           H  
HETATM   89  H47 UNL     1       5.108   1.035   1.843  1.00  0.00           H  
HETATM   90  H48 UNL     1       7.557   0.849   1.673  1.00  0.00           H  
HETATM   91  H49 UNL     1       6.849  -0.441   2.640  1.00  0.00           H  
HETATM   92  H50 UNL     1       7.867  -0.458  -0.250  1.00  0.00           H  
HETATM   93  H51 UNL     1       7.285  -2.734  -0.230  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.509  -0.524   1.751  1.00  0.00           H  
HETATM   95  H53 UNL     1       8.629  -1.970   2.302  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.208  -3.254   0.386  1.00  0.00           H  
HETATM   97  H55 UNL     1      10.681  -2.566   1.146  1.00  0.00           H  
HETATM   98  H56 UNL     1      10.855  -2.487  -1.252  1.00  0.00           H  
HETATM   99  H57 UNL     1       9.352  -1.558  -1.435  1.00  0.00           H  
HETATM  100  H58 UNL     1       9.715   0.893  -1.593  1.00  0.00           H  
HETATM  101  H59 UNL     1      11.261   2.398   0.073  1.00  0.00           H  
HETATM  102  H60 UNL     1      11.443   2.515  -2.575  1.00  0.00           H  
HETATM  103  H61 UNL     1      13.139   1.826  -2.269  1.00  0.00           H  
HETATM  104  H62 UNL     1      12.601   3.349  -1.520  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   11   60
CONECT   10   61
CONECT   11   12   42   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   42   67
CONECT   15   16   41   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   41   73
CONECT   19   20   21   74
CONECT   20   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   31   92
CONECT   30   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   35   39
CONECT   35   36  100
CONECT   36   37   38  101
CONECT   37  102  103  104
CONECT   38   39
CONECT   39   40   40
END

HMDB0036282
     RDKit          3D
6-Hydroxydesacetyluvaricin (incorr.)
104106  0  0  0  0  0  0  0  0999 V2000
  -10.7698    1.6054    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9589    2.1965   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9692    1.5252   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4108    0.1560   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0941   -0.8483   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551   -2.2535   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1183   -2.4279   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874   -2.1000    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -2.2845    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.9417    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0590    0.4201    1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5696    0.3516    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.0679    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6472   -1.0070    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7776   -2.3428    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6289   -1.9698    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -3.2538    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812   -2.5663    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8546   -2.4866   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3517   -1.5579   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    0.8930   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6006    3.3488   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Molecular Weight

594.8626

Monoisotopic Molecular Weight

594.449554338

IUPAC Name

3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-14-11-8-7-9-12-17-28(36)18-15-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3

InChI Key

RVEYLRYYFXLLCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036282)
Cell membrane (HMDB: HMDB0036282)

Biofluid or Excreta

Urine (HMDB: HMDB0036282)

Cellular substructure

Extracellular (HMDB: HMDB0036282)
Membrane (HMDB: HMDB0036282)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036282)

Source

Endogenous

Endogenous (HMDB: HMDB0036282)

Plant

Plant (HMDB: HMDB0036282)

Animal

Animal (HMDB: HMDB0036282)

Exogenous

Food

Food (HMDB: HMDB0036282)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036282)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036282)

Cellular process

Cell signaling (HMDB: HMDB0036282)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036282)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036282)

Nutrient

Nutrient (HMDB: HMDB0036282)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036282)

Emulsifier (HMDB: HMDB0036282)

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	0.00096 g/L	ALOGPS
logP	6.34	ALOGPS
logP	7.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	167.19 m³·mol⁻¹	ChemAxon
Polarizability	73.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.255	31661259
DarkChem	[M-H]-	238.723	31661259
DeepCCS	[M+H]+	254.46	30932474
DeepCCS	[M-H]-	252.102	30932474
DeepCCS	[M-2H]-	284.986	30932474
DeepCCS	[M+Na]+	260.553	30932474
AllCCS	[M+H]+	268.9	32859911
AllCCS	[M+H-H2O]+	267.8	32859911
AllCCS	[M+NH4]+	270.0	32859911
AllCCS	[M+Na]+	270.3	32859911
AllCCS	[M-H]-	237.3	32859911
AllCCS	[M+Na-2H]-	241.9	32859911
AllCCS	[M+HCOO]-	247.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxydesacetyluvaricin (incorr.)	CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O	4683.5	Standard polar	33892256
6-Hydroxydesacetyluvaricin (incorr.)	CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O	4211.3	Standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.)	CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O	4457.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxydesacetyluvaricin (incorr.),1TMS,isomer #1	CCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O2)O1	4582.2	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),1TMS,isomer #2	CCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4582.2	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),1TMS,isomer #3	CCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4607.6	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TMS,isomer #1	CCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4532.1	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TMS,isomer #2	CCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4552.3	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TMS,isomer #3	CCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4552.3	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),3TMS,isomer #1	CCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4505.4	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),1TBDMS,isomer #1	CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O2)O1	4798.8	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),1TBDMS,isomer #2	CCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4798.8	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),1TBDMS,isomer #3	CCCCCCCCC(O)C1CCC(C2CCC(C(O)CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4825.4	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TBDMS,isomer #1	CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(CCCCCCCCC(O)CCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4972.3	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TBDMS,isomer #2	CCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCC(C(O)CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4990.6	Semi standard non polar	33892256
6-Hydroxydesacetyluvaricin (incorr.),2TBDMS,isomer #3	CCCCCCCCC(O)C1CCC(C2CCC(C(CCCCCCCCC(CCCC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	4990.6	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 - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0il0-1573920000-ee3394490c9581f4b388	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-4349334000-a121b5e152c30f8f0c63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS ("6-Hydroxydesacetyluvaricin (incorr.),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	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 - 6-Hydroxydesacetyluvaricin (incorr.) 10V, Positive-QTOF	splash10-004j-0110090000-c03ed42cc7d7e53cac75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 20V, Positive-QTOF	splash10-03di-1930240000-44c65a7757d8495eaf9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 40V, Positive-QTOF	splash10-03di-9632300000-00df3fd598200fbd61a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 10V, Negative-QTOF	splash10-0006-0000090000-c8633518d8bb632d08b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 20V, Negative-QTOF	splash10-004m-0341290000-52f92bc4211494079280	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 40V, Negative-QTOF	splash10-059i-4958460000-bd9c6bfc7344ec2ecf20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 10V, Positive-QTOF	splash10-056r-0200190000-83d31d872150caef7c96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 20V, Positive-QTOF	splash10-002b-0000190000-70f4f2b65a3a8c527f34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 40V, Positive-QTOF	splash10-052f-9600200000-0bf0d8c4d4fb6911977d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 10V, Negative-QTOF	splash10-0006-0000090000-b34b84d81f6f51f54f9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 20V, Negative-QTOF	splash10-0006-1121390000-963b580e5a75db4760b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxydesacetyluvaricin (incorr.) 40V, Negative-QTOF	splash10-0wnl-6317940000-f25cf3f82c6892fe1239	2021-09-22	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

FDB015148

KNApSAcK ID

Not Available

Chemspider ID

35014112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751939

PDB ID

Not Available

ChEBI ID

176184

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 6-Hydroxydesacetyluvaricin (incorr.) (HMDB0036282)

MOL for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

3D MOL for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

3D SDF for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

3D-SDF for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

PDB for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

3D PDB for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

SMILES for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

INCHI for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

Structure for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

3D Structure for HMDB0036282 (6-Hydroxydesacetyluvaricin (incorr.))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra