Showing metabocard for Tsugarioside B (MMDBc0002650)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:55:31 UTC
Update Date2022-08-31 06:19:39 UTC
Metabolite IDMMDBc0002650
Metabolite Identification
Common NameTsugarioside B
Description3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecc2a335c0>


  Mrv1652305142122552D          

 55 59  0  0  1  0            999 V2000
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    4.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748   -1.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    3.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 24 11  1  1  0  0  0
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 29 13  1  0  0  0  0
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 31 28  1  0  0  0  0
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 33 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36  7  1  6  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 36 29  1  0  0  0  0
 37  8  1  6  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38  9  1  1  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 38 37  1  0  0  0  0
 39 23  2  0  0  0  0
 40 28  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 20  1  0  0  0  0
 44 34  1  0  0  0  0
 45 23  1  0  0  0  0
 30 45  1  1  0  0  0
 46 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 10  1  0  0  0  0
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 50 28  1  0  0  0  0
 29 51  1  1  0  0  0
 30 52  1  6  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 34  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecc2a335c0>

Download
3D SDF for #<Metabolite:0x00007fecc2a335c0>

  Mrv1652305142122552D          

 55 59  0  0  1  0            999 V2000
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    4.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357    2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    4.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -2.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748   -1.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    3.8627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  2  0  0  0  0
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 23  4  1  0  0  0  0
 24 11  1  1  0  0  0
 25 14  1  0  0  0  0
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 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
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 36  7  1  6  0  0  0
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 36 29  1  0  0  0  0
 37  8  1  6  0  0  0
 37 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38  9  1  1  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 38 37  1  0  0  0  0
 39 23  2  0  0  0  0
 40 28  1  0  0  0  0
 41 31  1  0  0  0  0
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 44 20  1  0  0  0  0
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 45 23  1  0  0  0  0
 30 45  1  1  0  0  0
 46 33  1  0  0  0  0
 46 34  1  0  0  0  0
 47 10  1  0  0  0  0
 24 48  1  6  0  0  0
 25 49  1  1  0  0  0
 50 28  1  0  0  0  0
 29 51  1  1  0  0  0
 30 52  1  6  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002650

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C[C@@]([H])(C(=O)OC1([H])OCC([H])(O)C([H])(O)C1([H])O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@]([H])(OC(C)=O)C(C)(C)[C@]1([H])CC3)=C(/C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28?,29+,30-,31?,32?,34?,36-,37-,38+/m1/s1

> <INCHI_KEY>
RJBCIJBIKBHZMX-YSGIITALSA-N

> <FORMULA>
C38H58O8

> <MOLECULAR_WEIGHT>
642.874

> <EXACT_MASS>
642.413168828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.92951097097878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.385163482333332

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.398469855118865

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.230708082166048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5266007767814767

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
176.1823

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecc2a335c0>
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PDB for #<Metabolite:0x00007fecc2a335c0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.123  -0.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.038   2.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.300   6.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.402   0.078   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.355   7.632   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.830   7.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.249   5.995   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.194   4.779   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.935   9.058   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.884   8.637   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.724   5.784   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.085   2.347   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.720   4.989   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       4.089   3.142   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.399  -0.716   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.869  -1.722   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.410   8.848   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      14.058  -4.166   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      16.566  -3.259   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.775   6.205   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.304   7.210   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.669   4.568   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   35                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   11   22   47                                                  
CONECT   11   10   24                                                       
CONECT   12   13   27                                                       
CONECT   13   12   29                                                       
CONECT   14   18   25                                                       
CONECT   15   19   26                                                       
CONECT   16   17   30                                                       
CONECT   17   16   36                                                       
CONECT   18   14   38                                                       
CONECT   19   15   37                                                       
CONECT   20   28   44                                                       
CONECT   21    1    2   22                                                  
CONECT   22    3   10   21                                                  
CONECT   23    4   39   45                                                  
CONECT   24   11   25   33   48                                             
CONECT   25   14   24   37   49                                             
CONECT   26   15   27   36                                                  
CONECT   27   12   26   38                                                  
CONECT   28   20   31   40   50                                             
CONECT   29   13   35   36   51                                             
CONECT   30   16   35   45   52                                             
CONECT   31   28   32   41   53                                             
CONECT   32   31   34   42   54                                             
CONECT   33   24   43   46                                                  
CONECT   34   32   44   46   55                                             
CONECT   35    5    6   29   30                                             
CONECT   36    7   17   26   29                                             
CONECT   37    8   19   25   38                                             
CONECT   38    9   18   27   37                                             
CONECT   39   23                                                            
CONECT   40   28                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   20   34                                                       
CONECT   45   23   30                                                       
CONECT   46   33   34                                                       
CONECT   47   10                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   34                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

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3D PDB for #<Metabolite:0x00007fecc2a335c0>
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SMILES for #<Metabolite:0x00007fecc2a335c0>
[H]\C(C[C@@]([H])(C(=O)OC1([H])OCC([H])(O)C([H])(O)C1([H])O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@]([H])(OC(C)=O)C(C)(C)[C@]1([H])CC3)=C(/C)C(C)=C
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INCHI for #<Metabolite:0x00007fecc2a335c0>
InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28?,29+,30-,31?,32?,34?,36-,37-,38+/m1/s1
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Synonyms
ValueSource
3,4,5-Trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoic acidGenerator
Molecular FormulaC38H58O8
Average Mass642.874
Monoisotopic Mass642.413168828
IUPAC Name3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate
Traditional Name3,4,5-trihydroxyoxan-2-yl (2R,4Z)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-5,6-dimethylhepta-4,6-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(C[C@@]([H])(C(=O)OC1([H])OCC([H])(O)C([H])(O)C1([H])O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@]([H])(OC(C)=O)C(C)(C)[C@]1([H])CC3)=C(/C)C(C)=C
InChI Identifier
InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28?,29+,30-,31?,32?,34?,36-,37-,38+/m1/s1
InChI KeyRJBCIJBIKBHZMX-YSGIITALSA-N