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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:53 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040840

Secondary Accession Numbers

HMDB40840

Metabolite Identification

Common Name

15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]

Description

15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 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 a significant number of articles have been published on 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 02011302592D          

 59 65  0  0  0  0            999 V2000
    2.4383    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    7.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4383    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    9.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    8.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2962    9.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0107    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    8.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   10.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   10.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7251    9.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382   10.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8550    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    9.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   10.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   10.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    9.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   11.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    6.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1340    5.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4195    5.4006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2949    5.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2949    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0094    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    4.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    8.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7064    7.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7064    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9919    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2774    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5630    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    8.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   10.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
  3 41  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  1  0  0  0
 10 25  1  1  0  0  0
 13 26  1  6  0  0  0
 15 34  2  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 33  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 36 45  1  1  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  1  0  0  0
 50 53  1  6  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 27 57  1  0  0  0  0
 14 58  1  1  0  0  0
 19 59  1  1  0  0  0
M  END

HMDB0040840
     RDKit          3D
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
123129  0  0  0  0  0  0  0  0999 V2000
  -10.4359    1.0899   -2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1286    0.5103   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    0.2746   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.2156   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.4720   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373   -0.7681   -2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -0.3619   -3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -0.9640   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -0.7746   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.8236   -1.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8694   -1.7891   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5256   -1.8174   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.2359   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.1107    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.9870    1.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -2.1009    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.3348    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7355    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.7746    1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0275    1.5024    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.9396   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685    1.3749   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.9582    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7056    1.0406    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559    0.1412    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    0.5547   -0.8934 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6276    0.0554   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.3220   -2.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0109   -1.8775   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -1.8579   -2.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1691   -3.2320   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6414   -1.3611   -0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9789   -1.7470   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    0.1501   -0.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3345    0.5171   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    2.9733    1.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5461    3.5130    1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    4.0460    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9871    4.9375    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    3.4275   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9182    3.6038   -1.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    1.2447    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    2.5593    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    1.7382    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    0.3286    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.1019    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.1666    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -0.9604    1.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9056   -0.6755    0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2715   -0.6444    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0946   -0.2173   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7220   -0.2036    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1504    1.0633   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7229   -1.4430   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -2.8801   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -2.7587   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.8671   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -2.6479   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -3.1918    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8829   -3.6294   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0319   -1.7653    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5326   -1.0257   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567    0.5495    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322    0.6086   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    2.5276    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    3.6717    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    4.5945   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    4.7843    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57123  1  0
M  END

  Mrv0541 02011302592D          

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M  END
> <DATABASE_ID>
HMDB0040840

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1

> <INCHI_KEY>
XSSCNYMOFYTAGP-PEFDFOJDSA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.9644

> <EXACT_MASS>
810.440171442

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.79204732943158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2221676016666674

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439378160492808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91530428521052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1351458061138135

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994

> <JCHEM_REFRACTIVITY>
199.98080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040840
     RDKit          3D
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
123129  0  0  0  0  0  0  0  0999 V2000
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  -10.1286    0.5103   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    0.2746   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.2156   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.4720   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373   -0.7681   -2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -0.3619   -3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -0.9640   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -0.7746   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.8236   -1.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8694   -1.7891   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5256   -1.8174   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3748   -0.9870    1.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -2.1009    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1104   -0.7355    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.7746    1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0275    1.5024    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6685    1.3749   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.9582    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7056    1.0406    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6276    0.0554   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4791    2.3772    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0       4.551  16.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.218  15.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.218  13.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.551  13.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.885  13.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.885  15.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.219  16.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.219  13.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.553  13.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.553  15.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.553  18.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.219  17.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.886  16.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.886  17.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.220  15.471   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.554  16.241   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.072  20.219   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.540  20.058   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.220  18.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.554  17.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.698  18.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.463  12.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.641  12.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.885  17.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.553  17.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.886  14.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.960  17.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.204  18.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.235  19.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.741  19.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.772  20.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.217  17.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.510  21.202   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.220  13.931   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.783  13.161   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.117  12.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.117  10.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.783  10.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.550  10.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.550  12.391   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.884  13.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.884  10.081   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.783   8.541   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.451  10.081   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.451  13.161   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.118  14.701   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.452  15.471   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.785  14.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.785  13.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.452  12.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.118  13.161   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.784  12.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.452  10.851   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.119  12.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.119  15.471   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.452  17.011   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.268  15.646   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       9.886  19.321   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.220  17.011   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   22   23                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   24                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   25                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   15   26                                             
CONECT   14   11   19   13   58                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20   59                                             
CONECT   20   16   21   19   27                                             
CONECT   21   20   17   28                                                  
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   20   57                                                       
CONECT   28   21   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18                                                            
CONECT   34   15                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   27                                                            
CONECT   58   14                                                            
CONECT   59   19                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0040840
HETATM    1  C1  UNL     1     -10.436   1.090  -2.597  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.129   0.510  -1.265  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.269   0.275  -0.330  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.884   0.216  -0.905  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.787   0.472  -1.848  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.037  -0.768  -2.285  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.024  -0.362  -3.193  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.813  -0.964  -2.889  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.763  -0.775  -3.547  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.986  -1.824  -1.707  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.869  -1.789  -0.719  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.526  -1.817  -1.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.524  -2.236  -0.298  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.544  -1.111   0.665  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.375  -0.987   1.606  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.390  -2.101   2.676  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.833  -1.335   0.766  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.110  -0.735   1.336  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.876   0.775   1.202  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.028   1.502   1.119  1.00  0.00           O  
HETATM   21  C18 UNL     1       3.416   1.940  -0.103  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.668   1.375  -0.382  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.723   1.958   0.246  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.706   1.041   0.900  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.356   0.141   0.137  1.00  0.00           O  
HETATM   26  C21 UNL     1       8.138   0.555  -0.893  1.00  0.00           C  
HETATM   27  O6  UNL     1       7.628   0.055  -2.079  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.707  -1.322  -2.175  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.011  -1.877  -3.377  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.123  -1.858  -2.027  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.169  -3.232  -2.120  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.641  -1.361  -0.678  1.00  0.00           C  
HETATM   33  O8  UNL     1      10.979  -1.747  -0.597  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.595   0.150  -0.744  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.334   0.517  -1.874  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.323   2.973   1.319  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.546   3.513   1.789  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.524   4.046   0.619  1.00  0.00           C  
HETATM   39  O11 UNL     1       3.987   4.938   1.540  1.00  0.00           O  
HETATM   40  C29 UNL     1       3.537   3.427  -0.303  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.918   3.604  -1.668  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.801   1.245   2.089  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.308   2.559   1.428  1.00  0.00           C  
HETATM   44  C32 UNL     1       1.287   1.738   3.443  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.353   0.329   2.271  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.649   1.102   2.045  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.808   0.167   2.303  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.886  -0.960   1.340  1.00  0.00           C  
HETATM   49  C37 UNL     1      -3.334  -2.186   2.083  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.906  -0.675   0.267  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.748   0.680  -0.387  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.272  -0.644   0.860  1.00  0.00           C  
HETATM   53  O13 UNL     1      -5.526  -0.574   2.087  1.00  0.00           O  
HETATM   54  O14 UNL     1      -6.328  -0.697  -0.026  1.00  0.00           O  
HETATM   55  C41 UNL     1      -6.335  -1.476  -1.162  1.00  0.00           C  
HETATM   56  C42 UNL     1      -7.150  -2.747  -0.866  1.00  0.00           C  
HETATM   57  O15 UNL     1      -7.184  -3.558  -2.001  1.00  0.00           O  
HETATM   58  H1  UNL     1      -9.940   2.095  -2.680  1.00  0.00           H  
HETATM   59  H2  UNL     1     -10.016   0.474  -3.432  1.00  0.00           H  
HETATM   60  H3  UNL     1     -11.514   1.194  -2.749  1.00  0.00           H  
HETATM   61  H4  UNL     1     -11.643   1.257   0.041  1.00  0.00           H  
HETATM   62  H5  UNL     1     -10.941  -0.329   0.550  1.00  0.00           H  
HETATM   63  H6  UNL     1     -12.095  -0.217  -0.873  1.00  0.00           H  
HETATM   64  H7  UNL     1      -8.722  -0.204   0.080  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.052   1.170  -1.331  1.00  0.00           H  
HETATM   66  H9  UNL     1      -8.150   1.063  -2.705  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.723  -1.443  -2.840  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.057  -2.880  -2.093  1.00  0.00           H  
HETATM   69  H12 UNL     1      -3.938  -2.759  -0.142  1.00  0.00           H  
HETATM   70  H13 UNL     1      -2.202  -0.867  -1.825  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.531  -2.648  -2.147  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.959  -3.192   0.076  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.573  -2.363  -0.805  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.458  -0.176   0.024  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.105  -1.905   3.464  1.00  0.00           H  
HETATM   76  H19 UNL     1      -0.381  -3.094   2.223  1.00  0.00           H  
HETATM   77  H20 UNL     1       0.633  -2.021   3.165  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.963  -2.423   0.749  1.00  0.00           H  
HETATM   79  H22 UNL     1       0.712  -0.928  -0.251  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.331  -1.046   2.354  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.882  -0.973   0.577  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.471   0.823   0.141  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.748   1.613  -0.938  1.00  0.00           H  
HETATM   84  H27 UNL     1       6.315   2.584  -0.487  1.00  0.00           H  
HETATM   85  H28 UNL     1       7.392   1.641   1.577  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.102   0.446   1.655  1.00  0.00           H  
HETATM   87  H30 UNL     1       8.061   1.680  -0.958  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.150  -1.716  -1.276  1.00  0.00           H  
HETATM   89  H32 UNL     1       7.078  -1.142  -4.233  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.478  -2.807  -3.783  1.00  0.00           H  
HETATM   91  H34 UNL     1       5.946  -2.107  -3.213  1.00  0.00           H  
HETATM   92  H35 UNL     1       9.811  -1.423  -2.785  1.00  0.00           H  
HETATM   93  H36 UNL     1       9.883  -3.629  -1.569  1.00  0.00           H  
HETATM   94  H37 UNL     1       9.032  -1.765   0.154  1.00  0.00           H  
HETATM   95  H38 UNL     1      11.533  -1.026  -0.968  1.00  0.00           H  
HETATM   96  H39 UNL     1      10.057   0.549   0.156  1.00  0.00           H  
HETATM   97  H40 UNL     1       9.732   0.609  -2.664  1.00  0.00           H  
HETATM   98  H41 UNL     1       4.835   2.528   2.182  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.168   3.672   1.046  1.00  0.00           H  
HETATM  100  H43 UNL     1       5.279   4.595  -0.022  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.032   4.784   1.633  1.00  0.00           H  
HETATM  102  H45 UNL     1       2.532   3.949  -0.310  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.427   2.975  -2.237  1.00  0.00           H  
HETATM  104  H47 UNL     1      -0.443   3.072   2.019  1.00  0.00           H  
HETATM  105  H48 UNL     1       0.109   2.436   0.368  1.00  0.00           H  
HETATM  106  H49 UNL     1       1.226   3.219   1.509  1.00  0.00           H  
HETATM  107  H50 UNL     1       2.172   2.394   3.319  1.00  0.00           H  
HETATM  108  H51 UNL     1       0.479   2.377   3.850  1.00  0.00           H  
HETATM  109  H52 UNL     1       1.438   0.917   4.159  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.399   0.111   3.394  1.00  0.00           H  
HETATM  111  H54 UNL     1      -1.677   1.624   1.092  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.771   1.884   2.849  1.00  0.00           H  
HETATM  113  H56 UNL     1      -3.707   0.824   2.302  1.00  0.00           H  
HETATM  114  H57 UNL     1      -2.719  -0.162   3.374  1.00  0.00           H  
HETATM  115  H58 UNL     1      -2.731  -3.081   1.941  1.00  0.00           H  
HETATM  116  H59 UNL     1      -3.465  -1.993   3.191  1.00  0.00           H  
HETATM  117  H60 UNL     1      -4.376  -2.506   1.775  1.00  0.00           H  
HETATM  118  H61 UNL     1      -2.864   0.832  -0.980  1.00  0.00           H  
HETATM  119  H62 UNL     1      -3.937   1.508   0.312  1.00  0.00           H  
HETATM  120  H63 UNL     1      -4.612   0.744  -1.117  1.00  0.00           H  
HETATM  121  H64 UNL     1      -8.188  -2.407  -0.685  1.00  0.00           H  
HETATM  122  H65 UNL     1      -6.799  -3.263   0.035  1.00  0.00           H  
HETATM  123  H66 UNL     1      -7.765  -4.323  -1.796  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4    4
CONECT    3   61   62   63
CONECT    4    5   64
CONECT    5    6   65   66
CONECT    6    7   55   67
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   55   68
CONECT   11   12   50   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   48   74
CONECT   15   16   17   45
CONECT   16   75   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   42   82
CONECT   20   21
CONECT   21   22   40   83
CONECT   22   23
CONECT   23   24   36   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   34   87
CONECT   27   28
CONECT   28   29   30   88
CONECT   29   89   90   91
CONECT   30   31   32   92
CONECT   31   93
CONECT   32   33   34   94
CONECT   33   95
CONECT   34   35   96
CONECT   35   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41  102
CONECT   41  103
CONECT   42   43   44   45
CONECT   43  104  105  106
CONECT   44  107  108  109
CONECT   45   46  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49   50
CONECT   49  115  116  117
CONECT   50   51   52
CONECT   51  118  119  120
CONECT   52   53   53   54
CONECT   54   55
CONECT   55   56
CONECT   56   57  121  122
CONECT   57  123
END

HMDB0040840
     RDKit          3D
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
123129  0  0  0  0  0  0  0  0999 V2000
  -10.4359    1.0899   -2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1286    0.5103   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    0.2746   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.2156   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.4720   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373   -0.7681   -2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -0.3619   -3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -0.9640   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -0.7746   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.8236   -1.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8694   -1.7891   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5256   -1.8174   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.2359   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.1107    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.9870    1.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -2.1009    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.3348    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7355    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.7746    1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0275    1.5024    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.9396   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685    1.3749   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.9582    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7056    1.0406    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559    0.1412    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    0.5547   -0.8934 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6276    0.0554   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.3220   -2.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0109   -1.8775   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -1.8579   -2.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1691   -3.2320   -2.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6414   -1.3611   -0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9789   -1.7470   -0.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    0.1501   -0.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3345    0.5171   -1.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    2.9733    1.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5461    3.5130    1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    4.0460    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9871    4.9375    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    3.4275   -0.3034 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9182    3.6038   -1.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    1.2447    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    2.5593    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    1.7382    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    0.3286    2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.1019    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.1666    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -0.9604    1.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3336   -2.1862    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.6755    0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7482    0.6798   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.6444    0.8597 C   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

Value	Source
Mabioside b??	HMDB

Chemical Formula

C₄₂H₆₆O₁₅

Average Molecular Weight

810.9644

Monoisotopic Molecular Weight

810.440171442

IUPAC Name

(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione

Traditional Name

CAS Registry Number

156980-29-9

SMILES

[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1

InChI Key

XSSCNYMOFYTAGP-PEFDFOJDSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Steroid lactone
Diterpene lactone
Diterpenoid
18-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-oxasteroid
Terpene glycoside
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Furopyran
Delta valerolactone
Delta_valerolactone
Pyran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Tetrahydrofuran
Furan
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040840)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040840)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040840)

Source

Endogenous

Endogenous (HMDB: HMDB0040840)

Animal

Animal (HMDB: HMDB0040840)

Exogenous

Food

Food (HMDB: HMDB0040840)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0040840)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040840)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040840)

Lipid metabolism pathway (HMDB: HMDB0040840)

Cellular process

Cell signaling (HMDB: HMDB0040840)

Biochemical process

Lipid transport (HMDB: HMDB0040840)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040840)

Molecular messenger

Signaling molecule (HMDB: HMDB0040840)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040840)

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	0.16 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.22	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	199.98 m³·mol⁻¹	ChemAxon
Polarizability	87.79 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M-2H]-	296.225	30932474
DeepCCS	[M+Na]+	270.246	30932474
AllCCS	[M+H]+	271.1	32859911
AllCCS	[M+H-H2O]+	271.0	32859911
AllCCS	[M+NH4]+	271.1	32859911
AllCCS	[M+Na]+	271.1	32859911
AllCCS	[M-H]-	244.6	32859911
AllCCS	[M+Na-2H]-	250.6	32859911
AllCCS	[M+HCOO]-	257.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]	[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C	3572.4	Standard polar	33892256
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]	[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C	5428.4	Standard non polar	33892256
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]	[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C	6056.8	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 - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	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 - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0w2l-2100961830-df2d007d0ea6afefd22a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-0f79-2101942000-f56f6d434cb88abd0074	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0059-9100200000-d5f419838e9cd3a6c2dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0r00-5720663890-96908ef9939d96fd2318	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0zfs-4801971300-0c1663e35a7e4aecea16	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0pb9-3100950000-67ad62ab3cb9e341e84e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-0a4i-0000000590-bd7f4ca9088b05e596ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0ar0-1000002910-0550e18eb3f17a3222c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4l-9200016500-641abebe8a33f28a8992	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-01p9-0000932370-4a29c83768ba16d267b8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-029i-0527944540-12c14d067979c0081793	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-001r-3901100000-dad0a90f736ce17a8630	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020664

KNApSAcK ID

Not Available

Chemspider ID

35015035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752950

PDB ID

Not Available

ChEBI ID

186246

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 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] (HMDB0040840)

MOL for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D MOL for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D SDF for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D-SDF for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

PDB for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D PDB for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

SMILES for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

INCHI for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

Structure for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

3D Structure for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra