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Showing metabocard for Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] (HMDB0040942)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:33:20 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040942
Secondary Accession Numbers
  • HMDB40942
Metabolite Identification
Common NameMabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside]
DescriptionMabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside], also known as mabioside b?, 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. Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863606
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])


  Mrv0541 02011302562D          

 69 76  0  0  0  0            999 V2000
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 19 69  1  1  0  0  0
M  END
Download

3D MOL for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

HMDB0040942
     RDKit          3D
Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside]
145152  0  0  0  0  0  0  0  0999 V2000
    9.1381    3.7248    3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    2.3370    3.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929    2.0805    4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3270    1.3688    3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    1.4624    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    0.4330    0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3522    1.4622   -0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1807    3.9369    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7003   -2.6050   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])


  Mrv0541 02011302562D          

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M  END
> <DATABASE_ID>
HMDB0040942

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1

> <INCHI_KEY>
NJXHMMCRCDCKNH-UZTDFSENSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.7459126574773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.1587866729999998

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.065274570550816

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.599228670609675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
231.91990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

HMDB0040942
     RDKit          3D
Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside]
145152  0  0  0  0  0  0  0  0999 V2000
    9.1381    3.7248    3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    2.3370    3.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929    2.0805    4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3270    1.3688    3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    1.4624    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    0.4330    0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7972   -0.8109    1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025   -1.5845    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -2.6278    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -0.9527   -0.1932 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9571   -0.9494   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0602   -1.7042    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.7983   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -0.4949   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.5009   -1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3489   -1.6859   -1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.6028    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.6082    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    0.6809   -0.7024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6742   -0.4801   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -0.3953   -0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2615   -0.6072    1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -0.0681    1.2611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8771    0.2043    2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    1.1444    3.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427    1.3700    4.5855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1601    2.6600    4.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    3.6051    4.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8609    4.8693    3.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    3.8377    5.5265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0496    4.2565    5.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    2.6088    6.3547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2750    2.6650    7.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    1.3040    5.6173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6852    0.2981    6.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -0.8772    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8256   -0.3502    0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988   -0.7328   -0.9027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2622   -1.1747   -1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -1.3602   -1.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6952   -1.6438   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.9883   -2.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0931   -3.0840   -2.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -4.0700   -3.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6599   -3.5265   -4.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -2.6531   -5.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -5.1174   -4.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9004   -6.3865   -4.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193   -5.1589   -3.5536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7088   -5.8424   -4.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274   -3.7028   -3.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6343   -3.7967   -3.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    0.9715   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.3842   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    2.5058   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    0.7853   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    1.1433   -2.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    1.3701   -2.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    0.1014   -1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4438   -0.7803   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.4029   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0473    1.2249    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.1671   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9919    2.4204   -2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.4622   -0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208    0.3594   -0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1580    0.3393   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    4.4602    3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.9369    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    3.9294    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    1.0262    5.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020    2.4123    4.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    2.7131    5.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    0.3880    3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596    1.1904    2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    2.4371    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578    0.6178    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258   -1.5989   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.5353   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -1.3825    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -2.7708    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -2.6050   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -2.1745    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    0.1953    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.8246   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -1.5844   -2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -2.6429   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.6531    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.4853    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.3257    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    1.5249    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    1.5086   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    0.6433   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    0.9273    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.7670    3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538    0.5518    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    0.6868    4.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    3.2018    3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1348    5.4870    4.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    4.6204    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    5.4383    3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    4.6298    6.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    4.9207    4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    2.5967    6.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0114    3.2727    7.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.0679    5.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.6837    7.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4406   -1.9284    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012    0.1659    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    0.3787   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0189   -1.6632   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589   -2.2940   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.4875   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -4.6420   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.0495   -4.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -4.3593   -5.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -3.1438   -6.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -4.8600   -5.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -6.6294   -3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -5.6023   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422   -6.7394   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -3.3719   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0736   -4.4781   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.4851   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    1.1258   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.1401   -3.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    3.0422   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    2.7142   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    2.8435   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.5856   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    2.1553   -3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.4749   -3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.6028   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    2.2311   -1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.5143   -3.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -1.8468   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.6239   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.9252    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.6559    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.9256    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    0.6223   -2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    3.0975   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789   -0.0896   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7732   -0.2864   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    1.3907   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 19 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  6
 59 61  1  0
 61 62  1  1
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  6
 66  6  1  0
 66 10  1  0
 61 11  1  0
 59 14  1  0
 56 15  1  0
 40 21  1  0
 51 42  1  0
 34 26  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  6
 10 78  1  6
 11 79  1  6
 12 80  1  0
 12 81  1  0
 13 82  1  0
 13 83  1  0
 14 84  1  0
 16 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 18 90  1  0
 18 91  1  0
 19 92  1  1
 21 93  1  6
 23 94  1  6
 24 95  1  0
 24 96  1  0
 26 97  1  1
 28 98  1  6
 29 99  1  0
 29100  1  0
 29101  1  0
 30102  1  1
 31103  1  0
 32104  1  1
 33105  1  0
 34106  1  6
 35107  1  0
 36108  1  1
 37109  1  0
 38110  1  6
 39111  1  0
 40112  1  1
 42113  1  1
 44114  1  1
 45115  1  0
 45116  1  0
 46117  1  0
 47118  1  6
 48119  1  0
 49120  1  1
 50121  1  0
 51122  1  6
 52123  1  0
 54124  1  0
 54125  1  0
 54126  1  0
 55127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 58134  1  0
 60135  1  0
 60136  1  0
 60137  1  0
 62138  1  0
 62139  1  0
 62140  1  0
 63141  1  6
 64142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
M  END
Download

PDB for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

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       1.677  11.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344  10.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.344   9.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.677   8.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.011   9.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.011  10.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.345  11.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.345   8.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.678   9.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.678  10.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.678  13.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.345  13.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.012  11.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.012  13.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.346  10.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.679  11.640   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.198  15.618   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.666  15.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.346  13.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.679  13.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.824  14.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.589   7.471   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.766   7.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.011  12.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.678  12.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.012  10.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.086  12.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.330  13.891   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.361  15.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.867  14.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.897  15.859   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.343  13.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.636  16.601   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.346   9.330   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.657   8.560   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.991   7.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.991   6.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.657   5.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.324   6.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.324   7.790   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.990   8.560   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.657   3.940   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.325   5.480   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.325   8.560   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.992  10.100   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.326  10.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.659  10.100   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.659   8.560   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.326   7.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.992   8.560   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.658   7.790   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -10.326   6.250   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.993   7.790   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -12.993  10.870   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.326  12.410   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.324   3.170   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.323   1.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.990   0.860   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.344   1.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.344   3.170   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.990   3.940   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.990   5.480   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.678   3.940   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.678   0.860   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.990  -0.680   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.657   0.860   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.657  -0.680   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0       7.012  14.720   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.346  12.410   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   68                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20   69                                             
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                                                            
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   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   62                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   36   51                                                       
CONECT   45   46   50                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   44   50                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   57   61                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   39   61                                                       
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57   67                                                       
CONECT   67   66                                                            
CONECT   68   14                                                            
CONECT   69   19                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
Download

3D PDB for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

COMPND    HMDB0040942
HETATM    1  C1  UNL     1       9.138   3.725   3.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.069   2.337   3.612  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.993   2.081   4.802  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.327   1.369   3.140  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.401   1.462   1.989  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.875   0.433   0.985  1.00  0.00           C  
HETATM    7  O1  UNL     1       7.797  -0.811   1.630  1.00  0.00           O  
HETATM    8  C7  UNL     1       6.803  -1.585   1.064  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.362  -2.628   1.566  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.392  -0.953  -0.193  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.957  -0.949  -0.513  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.060  -1.704   0.422  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.671  -1.798  -0.182  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.164  -0.495  -0.682  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.720  -0.501  -1.054  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.349  -1.686  -1.916  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.078  -0.603   0.251  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.979   0.608   0.464  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.958   0.681  -0.702  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.674  -0.480  -0.627  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.999  -0.395  -0.380  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.262  -0.607   1.032  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.498  -0.068   1.261  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.877   0.204   2.669  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.075   1.144   3.295  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.543   1.370   4.585  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.160   2.660   4.605  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.166   3.605   4.288  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.861   4.869   3.846  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.351   3.838   5.526  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.050   4.257   5.225  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.287   2.609   6.355  1.00  0.00           C  
HETATM   33  O8  UNL     1      -5.275   2.665   7.357  1.00  0.00           O  
HETATM   34  C26 UNL     1      -4.472   1.304   5.617  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.685   0.298   6.572  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.614  -0.877   0.583  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.826  -0.350   0.944  1.00  0.00           O  
HETATM   38  C28 UNL     1      -6.299  -0.733  -0.903  1.00  0.00           C  
HETATM   39  O11 UNL     1      -7.262  -1.175  -1.737  1.00  0.00           O  
HETATM   40  C29 UNL     1      -4.924  -1.360  -1.053  1.00  0.00           C  
HETATM   41  O12 UNL     1      -4.695  -1.644  -2.363  1.00  0.00           O  
HETATM   42  C30 UNL     1      -4.406  -2.988  -2.613  1.00  0.00           C  
HETATM   43  O13 UNL     1      -3.093  -3.084  -2.947  1.00  0.00           O  
HETATM   44  C31 UNL     1      -2.604  -4.070  -3.709  1.00  0.00           C  
HETATM   45  C32 UNL     1      -1.660  -3.527  -4.812  1.00  0.00           C  
HETATM   46  O14 UNL     1      -2.329  -2.653  -5.649  1.00  0.00           O  
HETATM   47  C33 UNL     1      -3.500  -5.117  -4.262  1.00  0.00           C  
HETATM   48  O15 UNL     1      -2.900  -6.386  -4.279  1.00  0.00           O  
HETATM   49  C34 UNL     1      -4.819  -5.159  -3.554  1.00  0.00           C  
HETATM   50  O16 UNL     1      -5.709  -5.842  -4.410  1.00  0.00           O  
HETATM   51  C35 UNL     1      -5.327  -3.703  -3.526  1.00  0.00           C  
HETATM   52  O17 UNL     1      -6.634  -3.797  -3.069  1.00  0.00           O  
HETATM   53  C36 UNL     1      -1.151   0.971  -1.911  1.00  0.00           C  
HETATM   54  C37 UNL     1      -1.664   0.384  -3.176  1.00  0.00           C  
HETATM   55  C38 UNL     1      -1.271   2.506  -2.113  1.00  0.00           C  
HETATM   56  C39 UNL     1       0.325   0.785  -1.677  1.00  0.00           C  
HETATM   57  C40 UNL     1       1.151   1.143  -2.865  1.00  0.00           C  
HETATM   58  C41 UNL     1       2.565   1.370  -2.306  1.00  0.00           C  
HETATM   59  C42 UNL     1       3.118   0.101  -1.693  1.00  0.00           C  
HETATM   60  C43 UNL     1       3.444  -0.780  -2.849  1.00  0.00           C  
HETATM   61  C44 UNL     1       4.353   0.403  -0.869  1.00  0.00           C  
HETATM   62  C45 UNL     1       4.047   1.225   0.351  1.00  0.00           C  
HETATM   63  C46 UNL     1       5.434   1.167  -1.593  1.00  0.00           C  
HETATM   64  O18 UNL     1       4.992   2.420  -2.022  1.00  0.00           O  
HETATM   65  O19 UNL     1       6.352   1.462  -0.542  1.00  0.00           O  
HETATM   66  C47 UNL     1       7.121   0.359  -0.286  1.00  0.00           C  
HETATM   67  C48 UNL     1       8.158   0.339  -1.445  1.00  0.00           C  
HETATM   68  H1  UNL     1       8.939   4.460   3.921  1.00  0.00           H  
HETATM   69  H2  UNL     1      10.181   3.937   2.736  1.00  0.00           H  
HETATM   70  H3  UNL     1       8.472   3.929   2.259  1.00  0.00           H  
HETATM   71  H4  UNL     1       9.960   1.026   5.093  1.00  0.00           H  
HETATM   72  H5  UNL     1      11.002   2.412   4.466  1.00  0.00           H  
HETATM   73  H6  UNL     1       9.619   2.713   5.627  1.00  0.00           H  
HETATM   74  H7  UNL     1       8.394   0.388   3.643  1.00  0.00           H  
HETATM   75  H8  UNL     1       6.360   1.190   2.286  1.00  0.00           H  
HETATM   76  H9  UNL     1       7.447   2.437   1.486  1.00  0.00           H  
HETATM   77  H10 UNL     1       8.958   0.618   0.769  1.00  0.00           H  
HETATM   78  H11 UNL     1       6.926  -1.599  -0.993  1.00  0.00           H  
HETATM   79  H12 UNL     1       4.851  -1.535  -1.492  1.00  0.00           H  
HETATM   80  H13 UNL     1       4.065  -1.382   1.460  1.00  0.00           H  
HETATM   81  H14 UNL     1       4.440  -2.771   0.430  1.00  0.00           H  
HETATM   82  H15 UNL     1       2.700  -2.605  -0.931  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.020  -2.174   0.644  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.207   0.195   0.210  1.00  0.00           H  
HETATM   85  H18 UNL     1      -0.741  -1.825  -1.944  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.783  -1.584  -2.951  1.00  0.00           H  
HETATM   87  H20 UNL     1       0.767  -2.643  -1.552  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.562  -0.653   1.132  1.00  0.00           H  
HETATM   89  H22 UNL     1      -0.744  -1.485   0.243  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.615   0.326   1.356  1.00  0.00           H  
HETATM   91  H24 UNL     1      -0.487   1.525   0.721  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.683   1.509  -0.456  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.348   0.643  -0.489  1.00  0.00           H  
HETATM   94  H27 UNL     1      -5.504   0.927   0.691  1.00  0.00           H  
HETATM   95  H28 UNL     1      -5.846  -0.767   3.237  1.00  0.00           H  
HETATM   96  H29 UNL     1      -6.954   0.552   2.643  1.00  0.00           H  
HETATM   97  H30 UNL     1      -6.374   0.687   4.788  1.00  0.00           H  
HETATM   98  H31 UNL     1      -4.541   3.202   3.450  1.00  0.00           H  
HETATM   99  H32 UNL     1      -6.135   5.487   4.707  1.00  0.00           H  
HETATM  100  H33 UNL     1      -6.806   4.620   3.301  1.00  0.00           H  
HETATM  101  H34 UNL     1      -5.209   5.438   3.147  1.00  0.00           H  
HETATM  102  H35 UNL     1      -4.882   4.630   6.112  1.00  0.00           H  
HETATM  103  H36 UNL     1      -3.114   4.921   4.487  1.00  0.00           H  
HETATM  104  H37 UNL     1      -3.303   2.597   6.886  1.00  0.00           H  
HETATM  105  H38 UNL     1      -6.011   3.273   7.131  1.00  0.00           H  
HETATM  106  H39 UNL     1      -3.484   1.068   5.146  1.00  0.00           H  
HETATM  107  H40 UNL     1      -4.915   0.684   7.434  1.00  0.00           H  
HETATM  108  H41 UNL     1      -6.441  -1.928   0.837  1.00  0.00           H  
HETATM  109  H42 UNL     1      -8.201   0.166   0.187  1.00  0.00           H  
HETATM  110  H43 UNL     1      -6.146   0.379  -1.060  1.00  0.00           H  
HETATM  111  H44 UNL     1      -8.019  -1.663  -1.317  1.00  0.00           H  
HETATM  112  H45 UNL     1      -4.859  -2.294  -0.408  1.00  0.00           H  
HETATM  113  H46 UNL     1      -4.486  -3.487  -1.592  1.00  0.00           H  
HETATM  114  H47 UNL     1      -1.860  -4.642  -3.049  1.00  0.00           H  
HETATM  115  H48 UNL     1      -0.792  -3.050  -4.334  1.00  0.00           H  
HETATM  116  H49 UNL     1      -1.279  -4.359  -5.439  1.00  0.00           H  
HETATM  117  H50 UNL     1      -2.862  -3.144  -6.348  1.00  0.00           H  
HETATM  118  H51 UNL     1      -3.752  -4.860  -5.340  1.00  0.00           H  
HETATM  119  H52 UNL     1      -2.666  -6.629  -3.332  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.783  -5.602  -2.561  1.00  0.00           H  
HETATM  121  H54 UNL     1      -5.342  -6.739  -4.623  1.00  0.00           H  
HETATM  122  H55 UNL     1      -5.281  -3.372  -4.578  1.00  0.00           H  
HETATM  123  H56 UNL     1      -7.074  -4.478  -3.653  1.00  0.00           H  
HETATM  124  H57 UNL     1      -2.340  -0.485  -3.066  1.00  0.00           H  
HETATM  125  H58 UNL     1      -2.308   1.126  -3.748  1.00  0.00           H  
HETATM  126  H59 UNL     1      -0.874   0.140  -3.919  1.00  0.00           H  
HETATM  127  H60 UNL     1      -0.468   3.042  -1.608  1.00  0.00           H  
HETATM  128  H61 UNL     1      -1.133   2.714  -3.204  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.287   2.843  -1.867  1.00  0.00           H  
HETATM  130  H63 UNL     1       0.607   1.586  -0.919  1.00  0.00           H  
HETATM  131  H64 UNL     1       0.832   2.155  -3.227  1.00  0.00           H  
HETATM  132  H65 UNL     1       1.112   0.475  -3.712  1.00  0.00           H  
HETATM  133  H66 UNL     1       3.171   1.603  -3.230  1.00  0.00           H  
HETATM  134  H67 UNL     1       2.522   2.231  -1.655  1.00  0.00           H  
HETATM  135  H68 UNL     1       2.835  -0.514  -3.771  1.00  0.00           H  
HETATM  136  H69 UNL     1       3.296  -1.847  -2.737  1.00  0.00           H  
HETATM  137  H70 UNL     1       4.493  -0.624  -3.230  1.00  0.00           H  
HETATM  138  H71 UNL     1       3.193   1.925   0.227  1.00  0.00           H  
HETATM  139  H72 UNL     1       3.877   0.656   1.265  1.00  0.00           H  
HETATM  140  H73 UNL     1       4.903   1.926   0.596  1.00  0.00           H  
HETATM  141  H74 UNL     1       5.983   0.622  -2.346  1.00  0.00           H  
HETATM  142  H75 UNL     1       5.031   3.098  -1.299  1.00  0.00           H  
HETATM  143  H76 UNL     1       9.079  -0.090  -1.033  1.00  0.00           H  
HETATM  144  H77 UNL     1       7.773  -0.286  -2.254  1.00  0.00           H  
HETATM  145  H78 UNL     1       8.386   1.391  -1.742  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4    4
CONECT    3   71   72   73
CONECT    4    5   74
CONECT    5    6   75   76
CONECT    6    7   66   77
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   66   78
CONECT   11   12   61   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   59   84
CONECT   15   16   17   56
CONECT   16   85   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   53   92
CONECT   20   21
CONECT   21   22   40   93
CONECT   22   23
CONECT   23   24   36   94
CONECT   24   25   95   96
CONECT   25   26
CONECT   26   27   34   97
CONECT   27   28
CONECT   28   29   30   98
CONECT   29   99  100  101
CONECT   30   31   32  102
CONECT   31  103
CONECT   32   33   34  104
CONECT   33  105
CONECT   34   35  106
CONECT   35  107
CONECT   36   37   38  108
CONECT   37  109
CONECT   38   39   40  110
CONECT   39  111
CONECT   40   41  112
CONECT   41   42
CONECT   42   43   51  113
CONECT   43   44
CONECT   44   45   47  114
CONECT   45   46  115  116
CONECT   46  117
CONECT   47   48   49  118
CONECT   48  119
CONECT   49   50   51  120
CONECT   50  121
CONECT   51   52  122
CONECT   52  123
CONECT   53   54   55   56
CONECT   54  124  125  126
CONECT   55  127  128  129
CONECT   56   57  130
CONECT   57   58  131  132
CONECT   58   59  133  134
CONECT   59   60   61
CONECT   60  135  136  137
CONECT   61   62   63
CONECT   62  138  139  140
CONECT   63   64   65  141
CONECT   64  142
CONECT   65   66
CONECT   66   67
CONECT   67  143  144  145
END
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SMILES for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
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INCHI for HMDB0040942 (Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside])

InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Mabioside b?HMDB
Chemical FormulaC48H78O19
Average Molecular Weight959.1215
Monoisotopic Molecular Weight958.513730314
IUPAC Name(1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(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-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one
Traditional Name(1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(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-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
InChI Identifier
InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
InChI KeyNJXHMMCRCDCKNH-UZTDFSENSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility0.52 g/LALOGPS
logP1.86ALOGPS
logP1.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.6ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.92 m³·mol⁻¹ChemAxon
Polarizability102.75 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-320.98830932474
DeepCCS[M+Na]+294.76330932474
AllCCS[M+H]+294.432859911
AllCCS[M+H-H2O]+294.732859911
AllCCS[M+NH4]+294.232859911
AllCCS[M+Na]+294.132859911
AllCCS[M-H]-252.132859911
AllCCS[M+Na-2H]-258.732859911
AllCCS[M+HCOO]-266.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 10V, Positive-QTOFsplash10-009m-0200900605-2aa1824bfc5d76086db82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 20V, Positive-QTOFsplash10-007a-1201902301-f1c578f6af613d9437322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 40V, Positive-QTOFsplash10-005i-9100300100-222d19c941598032ed9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 10V, Negative-QTOFsplash10-06tr-3700601519-7e99cdc5dab133a50dca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 20V, Negative-QTOFsplash10-01ri-3900700502-8cf846a987dd199752e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 40V, Negative-QTOFsplash10-002o-4700900100-992fea7b376276023be92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 10V, Positive-QTOFsplash10-0btc-0000200209-0fcdecf3ba0413f089fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 20V, Positive-QTOFsplash10-00di-1309605266-a80df400c9558c1227772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 40V, Positive-QTOFsplash10-0ab9-9526002221-1b866bff7c68ee640ad82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 10V, Negative-QTOFsplash10-0a4i-0000000019-77328120e5700e408d942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 20V, Negative-QTOFsplash10-0a5a-2100000095-9d700ef3b42588a3df522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] 40V, Negative-QTOFsplash10-052g-9000003823-0db33d073863ba7f6aa12021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020786
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752988
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. (). Tinto WF, Reynolds WF, Seaforth CE, Mohammed S, Maxwell A. New bitter saponins from the bark of Colubrina elliptica: 1H and 13C assignments by 2D NMR spectroscopy. Magnetic resonance in chemistry 1993;31(9):859-864. [Structure]. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.