Showing metabocard for Tuberoside (MMDBc0005905)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:19:19 UTC
Update Date2022-12-15 22:51:43 UTC
Metabolite IDMMDBc0005905
Metabolite Identification
Common NameTuberoside
Description2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46c3e4ea38>


  Mrv1652305152101192D          

 56 60  0  0  1  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6604   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    2.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  6  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 20  1  1  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  1  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33  6  1  1  0  0  0
 33 14  1  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 27  1  0  0  0  0
 34 33  1  0  0  0  0
 35 17  1  0  0  0  0
 27 36  1  1  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 34 40  1  6  0  0  0
 21 41  1  1  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 25 50  1  6  0  0  0
 51 26  1  0  0  0  0
 27 52  1  6  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46c3e4ea38>

Download
3D SDF for #<Metabolite:0x00007f46c3e4ea38>

  Mrv1652305152101192D          

 56 60  0  0  1  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6604   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    2.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  6  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 20  1  1  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  1  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33  6  1  1  0  0  0
 33 14  1  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 27  1  0  0  0  0
 34 33  1  0  0  0  0
 35 17  1  0  0  0  0
 27 36  1  1  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 34 40  1  6  0  0  0
 21 41  1  1  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 25 50  1  6  0  0  0
 51 26  1  0  0  0  0
 27 52  1  6  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005905

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@]([H])(O)[C@@]4(O)C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)[C@]([H])(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1

> <INCHI_KEY>
OHZYISZWOVEBCJ-BEZDYUAISA-N

> <FORMULA>
C34H56O8

> <MOLECULAR_WEIGHT>
592.814

> <EXACT_MASS>
592.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.31441285456577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1160609066666676

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.911012329441736

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161226912779597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415645798

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
161.387

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46c3e4ea38>
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PDB for #<Metabolite:0x00007f46c3e4ea38>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      16.953   1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.482   0.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.443  -0.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.105  -0.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.966  -2.349   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.574  -2.714   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.404   0.818   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      12.376   2.477   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.686   6.335   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.267   4.909   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.161   6.546   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.628   1.361   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.783   3.824   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.839   1.221   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.176   2.174   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.450  -2.078   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.646  -0.452   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.941  -2.985   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.411  -0.359   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.098  -1.265   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.881   2.267   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7    8   19   43                                                  
CONECT    8    7   20   44                                                  
CONECT    9   10   23                                                       
CONECT   10    9   24                                                       
CONECT   11   14   21                                                       
CONECT   12   13   25                                                       
CONECT   13   12   32                                                       
CONECT   14   11   33                                                       
CONECT   15   22   27                                                       
CONECT   16   21   34                                                       
CONECT   17   26   35                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    7   18   45                                             
CONECT   20    4    8   23   46                                             
CONECT   21   11   16   41   47                                             
CONECT   22   15   24   25                                                  
CONECT   23    9   20   32   48                                             
CONECT   24   10   22   32   49                                             
CONECT   25   12   22   33   50                                             
CONECT   26   17   28   42   51                                             
CONECT   27   15   34   36   52                                             
CONECT   28   26   29   37   53                                             
CONECT   29   28   30   38   54                                             
CONECT   30   29   31   39   55                                             
CONECT   31   30   41   42   56                                             
CONECT   32    5   13   23   24                                             
CONECT   33    6   14   25   34                                             
CONECT   34   16   27   33   40                                             
CONECT   35   17                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   34                                                            
CONECT   41   21   31                                                       
CONECT   42   26   31                                                       
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

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3D PDB for #<Metabolite:0x00007f46c3e4ea38>
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SMILES for #<Metabolite:0x00007f46c3e4ea38>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@]([H])(O)[C@@]4(O)C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)[C@]([H])(C)C(C)C
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INCHI for #<Metabolite:0x00007f46c3e4ea38>
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1
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Synonyms
ValueSource
(2alpha, 3beta, 5alpha, 25S)-2,3,27-Trihydroxyspirostane 3-O-alpha-L-rhamnopyranoyl-(1-2)-O-(alpha-L-rhamnopyranoyl-(1-4))-beta-D-glucopyranosideMeSH
Molecular FormulaC34H56O8
Average Mass592.814
Monoisotopic Mass592.397518763
IUPAC Name2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@]([H])(O)[C@@]4(O)C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)[C@]([H])(C)C(C)C
InChI Identifier
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1
InChI KeyOHZYISZWOVEBCJ-BEZDYUAISA-N