Hmdb loader

Showing metabocard for 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone (HMDB0304605)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:03:48 UTC
Update Date2021-09-24 11:03:49 UTC
HMDB IDHMDB0304605
Secondary Accession NumbersNone
Metabolite Identification
Common Name3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone
Description(1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on (1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-16-en-23-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)


  Mrv1652309272007462D          

 70 78  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

HMDB0304605
     RDKit          3D
3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-gluco...
138146  0  0  0  0  0  0  0  0999 V2000
    7.8120    3.9348   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    3.1921    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    4.2172    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    2.4708    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.3622    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3306    0.5965    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.9801    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9279    1.1333   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    2.2162    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1686    1.4131    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.3580    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -0.5263    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    4.6264   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    4.5444   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4589    4.6138    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    5.0795    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    3.8157    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.0932    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1900    2.6845    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60136  1  0
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 61138  1  6
M  END
Download

3D SDF for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)


  Mrv1652309272007462D          

 70 78  0  0  0  0            999 V2000
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 2502.3682 2499.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6404 2500.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0105 2498.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.1491 2498.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5819 2501.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8665 2501.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2993 2502.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2993 2504.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2495.1491 2500.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2500.9108 2499.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2503.3458 2503.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2503.8849 2502.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5815 2501.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.9851 2498.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1833 2500.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4590 2500.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2500.1932 2499.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.1932 2499.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.9076 2498.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6219 2499.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3780 2501.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3780 2500.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0923 2499.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8067 2500.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8231 2502.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1087 2502.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1087 2501.6413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.8231 2501.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.5374 2501.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5374 2502.4663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 2501.6401 2499.9585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 2496.5806 2496.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2495.8663 2496.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.1521 2496.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 2494.4377 2497.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.1519 2497.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8663 2497.4441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
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 21 58  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0304605

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O17/c1-42(2)16-22-21-8-9-27-44(5)12-11-28(43(3,4)26(44)10-13-46(27,7)45(21,6)14-15-47(22)17-29(42)63-41(47)57)62-40-37(64-39-36(56)33(53)31(51)24(18-48)60-39)34(54)32(52)25(61-40)20-59-38-35(55)30(50)23(49)19-58-38/h8,22-40,48-56H,9-20H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
CMQUDKMXEKUQCJ-NANHUEAYSA-N

> <FORMULA>
C47H74O17

> <MOLECULAR_WEIGHT>
911.092

> <EXACT_MASS>
910.492600923

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.68494273235385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.3463214959999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333195693201663

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861764006103858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
222.92519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

HMDB0304605
     RDKit          3D
3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-gluco...
138146  0  0  0  0  0  0  0  0999 V2000
    7.8120    3.9348   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    3.1921    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553    4.2172    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    2.4708    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.3622    0.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3306    0.5965    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.9801    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.2318    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -0.2780    0.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3358   -0.6236    0.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9151   -1.2836    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.7217    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    0.6044    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.3448   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6540   -0.6988   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -0.2072   -1.0028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3341    0.7842   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    1.3768   -1.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2977    1.9688    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    2.8809    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    4.0095    0.2873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8254    4.0288    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    5.2547    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    6.2874   -0.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0874    7.4837    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728    6.4517    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6041    7.6319    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7980    5.2809    0.8571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1893    5.2946    0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    0.5132   -1.8822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8161    1.3041   -2.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864   -0.6747   -2.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4478   -1.6391   -2.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251   -1.2401   -1.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2137   -2.5230   -1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -3.4390   -0.7296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9893   -4.0882    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3727   -6.3142    2.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -5.9752    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7651   -5.9494    0.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -5.8047   -1.2059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9464   -6.0520   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -4.3804   -1.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0551   -4.2578   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0390   -0.5857   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0665   -0.2630   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -1.5378    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -0.8631   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7551    0.4473    0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9279    1.1333   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2176    2.2162    0.6534 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1686    1.4131    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    0.3580    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -0.5263    2.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6720    4.6264   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    4.5444   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917    3.3354   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4589    4.6138    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    5.0795    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    3.8157    2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.0932    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    3.1954    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    1.8833   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    1.8536    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8285    1.3471    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55  6  1  0
 59 63  1  1
 53  9  1  0
 50 10  1  0
 34 16  1  0
 45 36  1  0
 28 21  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  6
  7 74  1  0
  8 75  1  0
  8 76  1  0
  9 77  1  6
 11 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  6
 16 86  1  6
 18 87  1  6
 19 88  1  0
 19 89  1  0
 21 90  1  6
 23 91  1  0
 23 92  1  0
 24 93  1  6
 25 94  1  0
 26 95  1  6
 27 96  1  0
 28 97  1  1
 29 98  1  0
 30 99  1  1
 31100  1  0
 32101  1  6
 33102  1  0
 34103  1  1
 36104  1  1
 38105  1  1
 39106  1  0
 39107  1  0
 40108  1  0
 41109  1  1
 42110  1  0
 43111  1  6
 44112  1  0
 45113  1  6
 46114  1  0
 48115  1  0
 48116  1  0
 48117  1  0
 49118  1  0
 49119  1  0
 49120  1  0
 50121  1  6
 51122  1  0
 51123  1  0
 52124  1  0
 52125  1  0
 54126  1  0
 54127  1  0
 54128  1  0
 56129  1  0
 56130  1  0
 56131  1  0
 57132  1  0
 57133  1  0
 58134  1  0
 58135  1  0
 60136  1  0
 60137  1  0
 61138  1  6
M  END
Download

PDB for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    4671.8184670.347   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    4671.0874665.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4669.7294668.108   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4662.9534664.206   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    4657.6124664.206   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    4660.2864668.832   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4658.9514669.601   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    4661.6254671.143   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    4661.6254674.227   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4658.9514675.768   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4657.6124667.290   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0    4661.6184663.433   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0    4668.3674665.817   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    4672.9124673.327   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4674.8714673.278   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0    4672.4494668.193   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0    4676.5594672.092   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0    4660.2844667.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    4658.9484666.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    4658.9484664.975   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4660.2844664.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4661.6204664.975   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    4661.6204666.518   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    4658.9524674.229   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4657.6164673.457   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    4657.6164671.914   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0    4658.9524671.143   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4660.2884671.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4660.2884673.457   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    4673.9184671.093   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0    4673.3524670.186   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0    4666.9884663.646   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0    4664.6944663.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4666.6394663.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4667.0094668.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4665.6574667.311   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4664.3234666.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4664.3234665.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4665.6574664.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4667.0274666.559   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4667.0274665.019   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4668.3614664.249   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4669.6944665.019   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4671.1064668.929   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    4671.1064667.389   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    4672.4394666.619   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4673.7724667.389   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    4673.8034672.040   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    4672.4704671.270   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    4672.4704669.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    4673.8034668.961   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    4675.1374669.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    4675.1374671.270   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4669.7284669.669   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4668.3954668.899   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4668.3954667.359   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4669.7284666.589   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0    4660.2844662.664   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0    4654.9534662.664   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0    4653.6194661.896   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0    4660.2844659.586   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0    4657.6184658.047   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0    4654.9534659.586   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0    4658.9514663.434   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0    4658.9514660.356   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    4657.6174659.586   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    4656.2844660.356   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    4656.2844661.896   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0    4657.6174662.666   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0    4658.9514661.896   0.000  0.00  0.00           C+0
CONECT    1   31                                                            
CONECT    2   45                                                            
CONECT    3   57                                                            
CONECT    4   22   38                                                       
CONECT    5   20                                                            
CONECT    6    7   18                                                       
CONECT    7    6   27                                                       
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   24                                                            
CONECT   11   19                                                            
CONECT   12   22                                                            
CONECT   13   56                                                            
CONECT   14   48                                                            
CONECT   15   48                                                            
CONECT   16   50                                                            
CONECT   17   53                                                            
CONECT   18   19    6   23                                                  
CONECT   19   18   20   11                                                  
CONECT   20   19   21    5                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   12    4   23                                             
CONECT   23   18   22                                                       
CONECT   24   10   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    7   28   26                                                  
CONECT   28    8   27   29                                                  
CONECT   29    9   24   28                                                  
CONECT   30   31   53                                                       
CONECT   31    1   30   51                                                  
CONECT   32   41                                                            
CONECT   33   39                                                            
CONECT   34   39                                                            
CONECT   35   40                                                            
CONECT   36   37   40                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39    4                                                  
CONECT   39   38   33   34   41                                             
CONECT   40   41   36   35   56                                             
CONECT   41   40   42   39   32                                             
CONECT   42   41   43                                                       
CONECT   43   42   57                                                       
CONECT   44   45   54   50                                                  
CONECT   45   44   46   57    2                                             
CONECT   46   45   47                                                       
CONECT   47   46   51                                                       
CONECT   48   49   53   14   15                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   44   16                                             
CONECT   51   50   52   47   31                                             
CONECT   52   51   53                                                       
CONECT   53   48   52   30   17                                             
CONECT   54   55   44                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   40   13                                             
CONECT   57   56   43    3   45                                             
CONECT   58   70   21                                                       
CONECT   59   60   68                                                       
CONECT   60   59                                                            
CONECT   61   65                                                            
CONECT   62   66                                                            
CONECT   63   67                                                            
CONECT   64   70                                                            
CONECT   65   61   66   70                                                  
CONECT   66   62   65   67                                                  
CONECT   67   63   66   68                                                  
CONECT   68   59   67   69                                                  
CONECT   69   68   70                                                       
CONECT   70   64   58   65   69                                             
MASTER        0    0    0    0    0    0    0    0   70    0  156    0
END
Download

3D PDB for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

COMPND    HMDB0304605
HETATM    1  C1  UNL     1       7.812   3.935  -0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.088   3.192   0.746  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.455   4.217   1.802  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.839   2.471   1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.559   1.362   0.291  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.331   0.596   0.620  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.561   0.980   1.597  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.325   0.232   1.945  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.791  -0.278   0.622  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.336  -0.624   0.687  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.915  -1.284   1.958  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.589   0.722   0.644  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.873   0.604   0.505  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.354  -0.345  -0.553  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.654  -0.699  -0.170  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.609  -0.207  -1.003  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.334   0.784  -0.284  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.326   1.377  -1.008  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.298   1.969   0.037  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.715   2.881   0.863  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.196   4.010   0.287  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.825   4.029   0.544  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.336   5.255   0.917  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.795   6.287  -0.106  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.087   7.484   0.070  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.273   6.452   0.056  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.604   7.632   0.735  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.798   5.281   0.857  1.00  0.00           C  
HETATM   29  O7  UNL     1      -7.189   5.295   0.695  1.00  0.00           O  
HETATM   30  C23 UNL     1      -6.170   0.513  -1.882  1.00  0.00           C  
HETATM   31  O8  UNL     1      -6.816   1.304  -2.828  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.486  -0.675  -2.503  1.00  0.00           C  
HETATM   33  O9  UNL     1      -6.448  -1.639  -2.767  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.625  -1.240  -1.340  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.214  -2.523  -1.551  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.877  -3.439  -0.730  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.989  -4.088   0.100  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.648  -4.906   1.023  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.709  -5.505   2.037  1.00  0.00           C  
HETATM   40  O12 UNL     1      -4.373  -6.314   2.949  1.00  0.00           O  
HETATM   41  C29 UNL     1      -5.447  -5.975   0.300  1.00  0.00           C  
HETATM   42  O13 UNL     1      -6.765  -5.949   0.688  1.00  0.00           O  
HETATM   43  C30 UNL     1      -5.273  -5.805  -1.206  1.00  0.00           C  
HETATM   44  O14 UNL     1      -3.946  -6.052  -1.535  1.00  0.00           O  
HETATM   45  C31 UNL     1      -5.683  -4.380  -1.561  1.00  0.00           C  
HETATM   46  O15 UNL     1      -7.055  -4.258  -1.287  1.00  0.00           O  
HETATM   47  C32 UNL     1      -0.526  -1.530  -0.790  1.00  0.00           C  
HETATM   48  C33 UNL     1      -1.029  -2.787  -0.142  1.00  0.00           C  
HETATM   49  C34 UNL     1      -0.612  -1.818  -2.312  1.00  0.00           C  
HETATM   50  C35 UNL     1       0.951  -1.300  -0.578  1.00  0.00           C  
HETATM   51  C36 UNL     1       1.795  -2.494  -0.897  1.00  0.00           C  
HETATM   52  C37 UNL     1       3.188  -1.918  -1.155  1.00  0.00           C  
HETATM   53  C38 UNL     1       3.736  -1.285   0.113  1.00  0.00           C  
HETATM   54  C39 UNL     1       4.043  -2.414   1.058  1.00  0.00           C  
HETATM   55  C40 UNL     1       5.039  -0.586  -0.198  1.00  0.00           C  
HETATM   56  C41 UNL     1       5.066  -0.263  -1.686  1.00  0.00           C  
HETATM   57  C42 UNL     1       6.223  -1.538   0.012  1.00  0.00           C  
HETATM   58  C43 UNL     1       7.519  -0.863  -0.364  1.00  0.00           C  
HETATM   59  C44 UNL     1       7.755   0.447   0.289  1.00  0.00           C  
HETATM   60  C45 UNL     1       8.928   1.133  -0.396  1.00  0.00           C  
HETATM   61  C46 UNL     1       9.218   2.216   0.653  1.00  0.00           C  
HETATM   62  O16 UNL     1       9.169   1.413   1.844  1.00  0.00           O  
HETATM   63  C47 UNL     1       8.279   0.358   1.676  1.00  0.00           C  
HETATM   64  O17 UNL     1       7.945  -0.526   2.500  1.00  0.00           O  
HETATM   65  H1  UNL     1       8.672   4.626  -0.688  1.00  0.00           H  
HETATM   66  H2  UNL     1       6.907   4.544  -0.372  1.00  0.00           H  
HETATM   67  H3  UNL     1       7.692   3.335  -1.418  1.00  0.00           H  
HETATM   68  H4  UNL     1       9.459   4.614   1.602  1.00  0.00           H  
HETATM   69  H5  UNL     1       7.752   5.080   1.659  1.00  0.00           H  
HETATM   70  H6  UNL     1       8.320   3.816   2.829  1.00  0.00           H  
HETATM   71  H7  UNL     1       7.144   2.093   2.278  1.00  0.00           H  
HETATM   72  H8  UNL     1       5.996   3.195   1.339  1.00  0.00           H  
HETATM   73  H9  UNL     1       6.450   1.883  -0.705  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.753   1.854   2.224  1.00  0.00           H  
HETATM   75  H11 UNL     1       2.571   0.896   2.451  1.00  0.00           H  
HETATM   76  H12 UNL     1       3.534  -0.557   2.683  1.00  0.00           H  
HETATM   77  H13 UNL     1       2.875   0.609  -0.079  1.00  0.00           H  
HETATM   78  H14 UNL     1       0.957  -2.366   1.993  1.00  0.00           H  
HETATM   79  H15 UNL     1      -0.136  -1.020   2.273  1.00  0.00           H  
HETATM   80  H16 UNL     1       1.538  -0.907   2.810  1.00  0.00           H  
HETATM   81  H17 UNL     1       0.989   1.243  -0.266  1.00  0.00           H  
HETATM   82  H18 UNL     1       0.828   1.347   1.508  1.00  0.00           H  
HETATM   83  H19 UNL     1      -1.246   1.639   0.246  1.00  0.00           H  
HETATM   84  H20 UNL     1      -1.329   0.422   1.501  1.00  0.00           H  
HETATM   85  H21 UNL     1      -1.492   0.269  -1.497  1.00  0.00           H  
HETATM   86  H22 UNL     1      -3.169   0.303  -1.906  1.00  0.00           H  
HETATM   87  H23 UNL     1      -4.984   2.240  -1.619  1.00  0.00           H  
HETATM   88  H24 UNL     1      -7.205   2.360  -0.481  1.00  0.00           H  
HETATM   89  H25 UNL     1      -6.668   1.130   0.676  1.00  0.00           H  
HETATM   90  H26 UNL     1      -5.314   4.062  -0.804  1.00  0.00           H  
HETATM   91  H27 UNL     1      -3.558   5.545   1.948  1.00  0.00           H  
HETATM   92  H28 UNL     1      -2.220   5.191   0.828  1.00  0.00           H  
HETATM   93  H29 UNL     1      -3.579   5.844  -1.102  1.00  0.00           H  
HETATM   94  H30 UNL     1      -3.747   8.205  -0.092  1.00  0.00           H  
HETATM   95  H31 UNL     1      -5.823   6.489  -0.917  1.00  0.00           H  
HETATM   96  H32 UNL     1      -6.303   7.432   1.423  1.00  0.00           H  
HETATM   97  H33 UNL     1      -5.607   5.388   1.946  1.00  0.00           H  
HETATM   98  H34 UNL     1      -7.449   4.839  -0.161  1.00  0.00           H  
HETATM   99  H35 UNL     1      -6.997   0.084  -1.249  1.00  0.00           H  
HETATM  100  H36 UNL     1      -6.580   2.262  -2.731  1.00  0.00           H  
HETATM  101  H37 UNL     1      -4.848  -0.423  -3.349  1.00  0.00           H  
HETATM  102  H38 UNL     1      -7.302  -1.269  -3.084  1.00  0.00           H  
HETATM  103  H39 UNL     1      -5.395  -1.232  -0.486  1.00  0.00           H  
HETATM  104  H40 UNL     1      -5.599  -2.831  -0.125  1.00  0.00           H  
HETATM  105  H41 UNL     1      -5.371  -4.265   1.564  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.983  -6.186   1.507  1.00  0.00           H  
HETATM  107  H43 UNL     1      -3.161  -4.740   2.611  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.778  -5.774   3.695  1.00  0.00           H  
HETATM  109  H45 UNL     1      -5.002  -6.953   0.566  1.00  0.00           H  
HETATM  110  H46 UNL     1      -7.389  -6.300   0.009  1.00  0.00           H  
HETATM  111  H47 UNL     1      -5.915  -6.547  -1.698  1.00  0.00           H  
HETATM  112  H48 UNL     1      -3.507  -5.253  -1.889  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.520  -4.208  -2.631  1.00  0.00           H  
HETATM  114  H50 UNL     1      -7.616  -4.479  -2.065  1.00  0.00           H  
HETATM  115  H51 UNL     1      -0.216  -3.445   0.225  1.00  0.00           H  
HETATM  116  H52 UNL     1      -1.788  -2.551   0.629  1.00  0.00           H  
HETATM  117  H53 UNL     1      -1.571  -3.449  -0.882  1.00  0.00           H  
HETATM  118  H54 UNL     1      -1.605  -1.502  -2.690  1.00  0.00           H  
HETATM  119  H55 UNL     1      -0.487  -2.902  -2.508  1.00  0.00           H  
HETATM  120  H56 UNL     1       0.171  -1.274  -2.863  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.218  -0.550  -1.392  1.00  0.00           H  
HETATM  122  H58 UNL     1       1.795  -3.294  -0.172  1.00  0.00           H  
HETATM  123  H59 UNL     1       1.460  -2.879  -1.900  1.00  0.00           H  
HETATM  124  H60 UNL     1       3.025  -1.095  -1.880  1.00  0.00           H  
HETATM  125  H61 UNL     1       3.863  -2.711  -1.539  1.00  0.00           H  
HETATM  126  H62 UNL     1       3.158  -3.000   1.373  1.00  0.00           H  
HETATM  127  H63 UNL     1       4.563  -2.135   1.978  1.00  0.00           H  
HETATM  128  H64 UNL     1       4.671  -3.147   0.502  1.00  0.00           H  
HETATM  129  H65 UNL     1       4.311   0.460  -1.996  1.00  0.00           H  
HETATM  130  H66 UNL     1       6.046   0.204  -1.948  1.00  0.00           H  
HETATM  131  H67 UNL     1       5.063  -1.229  -2.225  1.00  0.00           H  
HETATM  132  H68 UNL     1       6.139  -2.415  -0.666  1.00  0.00           H  
HETATM  133  H69 UNL     1       6.341  -1.829   1.077  1.00  0.00           H  
HETATM  134  H70 UNL     1       7.704  -0.867  -1.463  1.00  0.00           H  
HETATM  135  H71 UNL     1       8.323  -1.558   0.034  1.00  0.00           H  
HETATM  136  H72 UNL     1       9.807   0.472  -0.384  1.00  0.00           H  
HETATM  137  H73 UNL     1       8.681   1.557  -1.365  1.00  0.00           H  
HETATM  138  H74 UNL     1      10.190   2.684   0.514  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4   61
CONECT    3   68   69   70
CONECT    4    5   71   72
CONECT    5    6   59   73
CONECT    6    7    7   55
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   53   77
CONECT   10   11   12   50
CONECT   11   78   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   47   85
CONECT   15   16
CONECT   16   17   34   86
CONECT   17   18
CONECT   18   19   30   87
CONECT   19   20   88   89
CONECT   20   21
CONECT   21   22   28   90
CONECT   22   23
CONECT   23   24   91   92
CONECT   24   25   26   93
CONECT   25   94
CONECT   26   27   28   95
CONECT   27   96
CONECT   28   29   97
CONECT   29   98
CONECT   30   31   32   99
CONECT   31  100
CONECT   32   33   34  101
CONECT   33  102
CONECT   34   35  103
CONECT   35   36
CONECT   36   37   45  104
CONECT   37   38
CONECT   38   39   41  105
CONECT   39   40  106  107
CONECT   40  108
CONECT   41   42   43  109
CONECT   42  110
CONECT   43   44   45  111
CONECT   44  112
CONECT   45   46  113
CONECT   46  114
CONECT   47   48   49   50
CONECT   48  115  116  117
CONECT   49  118  119  120
CONECT   50   51  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54   55
CONECT   54  126  127  128
CONECT   55   56   57
CONECT   56  129  130  131
CONECT   57   58  132  133
CONECT   58   59  134  135
CONECT   59   60   63
CONECT   60   61  136  137
CONECT   61   62  138
CONECT   62   63
CONECT   63   64   64
END
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SMILES for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2
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INCHI for HMDB0304605 (3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone)

InChI=1S/C47H74O17/c1-42(2)16-22-21-8-9-27-44(5)12-11-28(43(3,4)26(44)10-13-46(27,7)45(21,6)14-15-47(22)17-29(42)63-41(47)57)62-40-37(64-39-36(56)33(53)31(51)24(18-48)60-39)34(54)32(52)25(61-40)20-59-38-35(55)30(50)23(49)19-58-38/h8,22-40,48-56H,9-20H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46-,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3beta-{O-D-glucopyranosyl-(1->2)-[O-alpha-L-arabinopyranosyl(1->6)]beta-D-glucopyranosyloxy}-machaerinic acid gamma-lactonePhytoBank
3β-{O-D-glucopyranosyl-(1→2)-[O-α-L-arabinopyranosyl(1→6)]β-D-glucopyranosyloxy}-machaerinic acid γ-lactonePhytoBank
Chemical FormulaC47H74O17
Average Molecular Weight911.092
Monoisotopic Molecular Weight910.492600923
IUPAC Name(1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one
Traditional Name(1R,4S,5R,8R,10S,13R,14R,18R,21S)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-23-one
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2
InChI Identifier
InChI=1S/C47H74O17/c1-42(2)16-22-21-8-9-27-44(5)12-11-28(43(3,4)26(44)10-13-46(27,7)45(21,6)14-15-47(22)17-29(42)63-41(47)57)62-40-37(64-39-36(56)33(53)31(51)24(18-48)60-39)34(54)32(52)25(61-40)20-59-38-35(55)30(50)23(49)19-58-38/h8,22-40,48-56H,9-20H2,1-7H3/t22-,23+,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,44+,45-,46-,47-/m1/s1
InChI KeyCMQUDKMXEKUQCJ-NANHUEAYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Caprolactone
  • Oxepane
  • Oxane
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.74ALOGPS
logP1.35ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area263.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity222.93 m³·mol⁻¹ChemAxon
Polarizability98.68 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+292.62132859911
AllCCS[M+H-H2O]+292.82332859911
AllCCS[M+Na]+292.33432859911
AllCCS[M+NH4]+292.40232859911
AllCCS[M-H]-239.4332859911
AllCCS[M+Na-2H]-245.43832859911
AllCCS[M+HCOO]-252.03932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 10V, Negative-QTOFsplash10-0kdj-3900701543-4c30d84548efcb1bbbad2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 20V, Negative-QTOFsplash10-0ugj-2900700310-f7a7b4375b11abdc93f82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 40V, Negative-QTOFsplash10-0zfu-4610900000-f1149fbe3cffc91b154d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 10V, Negative-QTOFsplash10-0a4i-0000000129-87118af3d816a187799a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 20V, Negative-QTOFsplash10-0a70-5200101972-3ddf82faa75d7ae228ab2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 40V, Negative-QTOFsplash10-0a4i-7200015913-851dd3c08d292bef6cde2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 10V, Positive-QTOFsplash10-0buc-0200900741-bac6efe7cce80e9e5d422019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 20V, Positive-QTOFsplash10-0a4r-0100902300-374c9411182d070297032019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 40V, Positive-QTOFsplash10-0a4i-3321900220-7c4870e944db3d51f58c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 10V, Positive-QTOFsplash10-03di-0100600659-9bf8dcc0cc93000a8b632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 20V, Positive-QTOFsplash10-01p9-0745801696-3b96ef426089f7585fdb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-{O-D-Glucopyranosyl-(1_2)-[O-alpha-L-arabinopyranosyl(1_6)]beta-D-glucopyranosyloxy}-machaerinic acid _-lactone 40V, Positive-QTOFsplash10-052r-3957000331-3abcc31a2e3b2079bdfe2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093555
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available