Hmdb loader

Showing metabocard for Soyasaponin aa (HMDB0040505)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:03:36 UTC
Update Date2022-03-07 02:56:37 UTC
HMDB IDHMDB0040505
Secondary Accession Numbers
  • HMDB40505
Metabolite Identification
Common NameSoyasaponin aa
DescriptionSoyasaponin aa belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Soyasaponin aa has been detected, but not quantified in, pulses. This could make soyasaponin aa a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Soyasaponin aa.
Structure
Data?1563863557
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040505 (Soyasaponin aa)


  Mrv0541 05061311542D          

 74 82  0  0  0  0            999 V2000
    8.9645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -6.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -7.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7270   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 23  1  1  0  0  0  0
 24  9  2  0  0  0  0
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 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
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 34 26  1  0  0  0  0
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 48  2  1  0  0  0  0
 48  3  1  0  0  0  0
 48 18  1  0  0  0  0
 48 19  1  0  0  0  0
 49  4  1  0  0  0  0
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 49 25  1  0  0  0  0
 49 32  1  0  0  0  0
 50  5  1  0  0  0  0
 50 13  1  0  0  0  0
 50 29  1  0  0  0  0
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 51 22  1  0  0  0  0
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 73 42  1  0  0  0  0
 73 45  1  0  0  0  0
 74 43  1  0  0  0  0
 74 46  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040505 (Soyasaponin aa)

HMDB0040505
     RDKit          3D
Soyasaponin aa
156164  0  0  0  0  0  0  0  0999 V2000
  -13.4804   -0.0362    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6991   -0.2463    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3260   -0.0952   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6756    0.2493   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5369   -0.3060   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1071   -0.5761   -2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0549   -0.2082   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4538   -0.1461   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2860   -0.8728   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1746   -0.1782    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -0.8187    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -2.2522    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -2.8255    2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843   -2.9971    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.5054    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -1.3860   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -0.7165   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -0.7350    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.0931    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    0.8627    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.0599    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.3602    2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.2468    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.9028   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.0707    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.8777   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.5742   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    2.5680   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    1.9884   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    2.8249   -3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    3.9222   -3.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    2.3759   -4.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.5753   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3732   -3.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.2108   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.5413   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.8422   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.8110    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    1.5520    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    2.6781    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    3.7933    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    3.8159    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710    5.0328    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    2.7097    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736    2.8813    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    1.3949    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    0.4066    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -0.6074    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -1.7918    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -2.9317    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -4.0492    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -5.2462    0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996   -2.6442    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2710   -3.8708   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7658   -1.7129    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   -2.4111    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -0.7240    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831    0.5132    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.1402    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.2399    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -1.3916    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -1.4376    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.2443    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1275   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.6430   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.4624   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.6949   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    0.0154   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.7549   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    1.1524   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    1.0804   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -0.2490   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7367   -0.3048   -2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3763   -0.5851    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1060   -0.9279    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8148    0.1038    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1626    0.8002    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040505 (Soyasaponin aa)


  Mrv0541 05061311542D          

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 32 19  1  0  0  0  0
 33 17  1  0  0  0  0
 34 23  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 35  1  0  0  0  0
 43 39  1  0  0  0  0
 44 41  1  0  0  0  0
 45 40  1  0  0  0  0
 46 42  1  0  0  0  0
 47 43  1  0  0  0  0
 48  2  1  0  0  0  0
 48  3  1  0  0  0  0
 48 18  1  0  0  0  0
 48 19  1  0  0  0  0
 49  4  1  0  0  0  0
 49 15  1  0  0  0  0
 49 25  1  0  0  0  0
 49 32  1  0  0  0  0
 50  5  1  0  0  0  0
 50 13  1  0  0  0  0
 50 29  1  0  0  0  0
 50 30  1  0  0  0  0
 51  6  1  0  0  0  0
 51 22  1  0  0  0  0
 51 29  1  0  0  0  0
 51 31  1  0  0  0  0
 52  7  1  0  0  0  0
 52 16  1  0  0  0  0
 52 24  1  0  0  0  0
 53  8  1  0  0  0  0
 53 14  1  0  0  0  0
 53 30  1  0  0  0  0
 53 52  1  0  0  0  0
 54 20  1  0  0  0  0
 55 22  1  0  0  0  0
 56 26  2  0  0  0  0
 57 27  1  0  0  0  0
 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 38  1  0  0  0  0
 63 39  1  0  0  0  0
 64 40  1  0  0  0  0
 65 44  2  0  0  0  0
 66 44  1  0  0  0  0
 67 21  1  0  0  0  0
 67 46  1  0  0  0  0
 68 23  1  0  0  0  0
 68 33  1  0  0  0  0
 69 28  1  0  0  0  0
 69 45  1  0  0  0  0
 70 32  1  0  0  0  0
 70 33  1  0  0  0  0
 71 31  1  0  0  0  0
 71 47  1  0  0  0  0
 72 41  1  0  0  0  0
 72 47  1  0  0  0  0
 73 42  1  0  0  0  0
 73 45  1  0  0  0  0
 74 43  1  0  0  0  0
 74 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040505

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)

> <INCHI_KEY>
AKVKZWDTBCHBPM-UHFFFAOYSA-N

> <FORMULA>
C53H82O21

> <MOLECULAR_WEIGHT>
1055.2056

> <EXACT_MASS>
1054.534859686

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
113.43846743271679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.2041519723333325

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.131851589625718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363933620021664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428835246

> <JCHEM_POLAR_SURFACE_AREA>
330.5100000000001

> <JCHEM_REFRACTIVITY>
257.36030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040505 (Soyasaponin aa)

HMDB0040505
     RDKit          3D
Soyasaponin aa
156164  0  0  0  0  0  0  0  0999 V2000
  -13.4804   -0.0362    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6991   -0.2463    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3260   -0.0952   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6756    0.2493   -0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5369   -0.3060   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1071   -0.5761   -2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0549   -0.2082   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4538   -0.1461   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2860   -0.8728   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1746   -0.1782    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168   -0.8187    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4973   -2.2522    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -2.8255    2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843   -2.9971    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925   -2.5054    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -1.3860   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -0.7165   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -0.7350    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.0931    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    0.8627    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.0599    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.3602    2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.2468    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.9028   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583    1.0707    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.8777   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.5742   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    2.5680   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    1.9884   -2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    2.8249   -3.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    3.9222   -3.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    2.3759   -4.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.5753   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    0.3732   -3.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300    0.2108   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    0.5413   -2.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.8422   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.8110    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    1.5520    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    2.6781    2.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    3.7933    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    3.8159    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9710    5.0328    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    2.7097    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3736    2.8813    2.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    1.3949    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421    0.4066    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -0.6074    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -1.7918    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -2.9317    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7659   -4.0492    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205   -5.2462    0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996   -2.6442    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2710   -3.8708   -0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7658   -1.7129    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   -2.4111    1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -0.7240    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6831    0.5132    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.1402    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.2399    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -1.3916    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -1.4376    0.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.2443    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1275   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.6430   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.4624   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.6949   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    0.0154   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.7549   -2.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    1.1524   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    1.0804   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -0.2490   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7367   -0.3048   -2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3763   -0.5851    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1060   -0.9279    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8148    0.1038    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1626    0.8002    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2642   -0.3543   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7922    0.6482   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7081   -1.1297   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2238    0.9030   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4223    0.9024    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7542   -0.7022    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0434   -0.2893    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9316   -3.1640    3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251   -3.6993    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -2.0322    3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6702   -2.5547    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6559   -4.0626    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9503   -3.1353   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -2.9561    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792   -3.3405   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120   -1.7820   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161   -1.2870    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.9369    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.4158    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449    1.8530    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.4639    2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    1.9624    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.0022    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    3.0264   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    2.8188    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    2.8673   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.4483   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.7613    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    2.1745    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    1.9969   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.2263   -5.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1766   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.5895   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -0.8894   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    1.4623   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.1360    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    0.6430    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110    4.7210    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    3.7015    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    3.7036   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    5.5920    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2363    2.7475    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    3.8562    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    1.1064   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6143   -0.4054   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179   -3.1532    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   -4.1444    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2131   -3.7738   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5116   -5.4680   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750   -2.1993   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1883   -3.9322    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2032   -1.1448   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774   -1.7794    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1082   -1.0601    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7257    1.0308    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.9199    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.7632    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.6797    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -2.3296    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.3537   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -2.3778    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -0.7947    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -1.5105   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.1159   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.2923   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.5709   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    1.6636   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    1.7413   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    2.6191   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197   -1.8272   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -0.4271   -3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.5453   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    2.1526   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    1.1560   -2.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322    1.8446   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323    1.3743    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4163    0.5618   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0227   -0.2341   -3.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3548   -1.2214   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END
Download

PDB for HMDB0040505 (Soyasaponin aa)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.734  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.791  -6.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.076  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831 -11.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.626 -11.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.090 -11.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.424 -12.471   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.986 -13.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.676  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.964  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.964 -12.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.446  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.446 -13.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.654 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.734 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.676  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.676 -15.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.136 -15.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.056  -4.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.826  -5.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.366 -13.805   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.516  -4.469   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.056  -7.136   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.746  -3.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.366  -8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.516  -7.136   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.756 -15.138   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.151 -11.847   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.734 -13.805   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.986  -8.470   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.446 -16.472   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.366 -16.472   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.826  -3.135   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.366  -5.803   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.206  -3.135   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.516  -1.802   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.136  -7.136   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.424  -9.804   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.676 -12.471   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.114 -11.137   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.746  -5.803   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.366 -11.137   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   48                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6   51                                                            
CONECT    7   52                                                            
CONECT    8   53                                                            
CONECT    9   10   24                                                       
CONECT   10    9   30                                                       
CONECT   11   14   29                                                       
CONECT   12   13   31                                                       
CONECT   13   12   50                                                       
CONECT   14   11   53                                                       
CONECT   15   16   49                                                       
CONECT   16   15   52                                                       
CONECT   17   26   33                                                       
CONECT   18   25   48                                                       
CONECT   19   32   48                                                       
CONECT   20   28   54                                                       
CONECT   21   27   67                                                       
CONECT   22   51   55                                                       
CONECT   23    1   34   68                                                  
CONECT   24    9   25   52                                                  
CONECT   25   18   24   49                                                  
CONECT   26   17   34   56                                                  
CONECT   27   21   35   57                                                  
CONECT   28   20   36   69                                                  
CONECT   29   11   50   51                                                  
CONECT   30   10   50   53                                                  
CONECT   31   12   51   71                                                  
CONECT   32   19   49   70                                                  
CONECT   33   17   68   70                                                  
CONECT   34   23   26   58                                                  
CONECT   35   27   42   59                                                  
CONECT   36   28   37   60                                                  
CONECT   37   36   40   61                                                  
CONECT   38   39   41   62                                                  
CONECT   39   38   43   63                                                  
CONECT   40   37   45   64                                                  
CONECT   41   38   44   72                                                  
CONECT   42   35   46   73                                                  
CONECT   43   39   47   74                                                  
CONECT   44   41   65   66                                                  
CONECT   45   40   69   73                                                  
CONECT   46   42   67   74                                                  
CONECT   47   43   71   72                                                  
CONECT   48    2    3   18   19                                             
CONECT   49    4   15   25   32                                             
CONECT   50    5   13   29   30                                             
CONECT   51    6   22   29   31                                             
CONECT   52    7   16   24   53                                             
CONECT   53    8   14   30   52                                             
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   40                                                            
CONECT   65   44                                                            
CONECT   66   44                                                            
CONECT   67   21   46                                                       
CONECT   68   23   33                                                       
CONECT   69   28   45                                                       
CONECT   70   32   33                                                       
CONECT   71   31   47                                                       
CONECT   72   41   47                                                       
CONECT   73   42   45                                                       
CONECT   74   43   46                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0040505 (Soyasaponin aa)

COMPND    HMDB0040505
HETATM    1  C1  UNL     1     -13.480  -0.036   1.924  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.699  -0.246   0.655  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.326  -0.095  -0.509  1.00  0.00           C  
HETATM    4  O1  UNL     1     -14.676   0.249  -0.543  1.00  0.00           O  
HETATM    5  C4  UNL     1     -12.537  -0.306  -1.706  1.00  0.00           C  
HETATM    6  O2  UNL     1     -13.107  -0.576  -2.774  1.00  0.00           O  
HETATM    7  C5  UNL     1     -11.055  -0.208  -1.699  1.00  0.00           C  
HETATM    8  C6  UNL     1     -10.454  -0.146  -0.347  1.00  0.00           C  
HETATM    9  O3  UNL     1      -9.286  -0.873  -0.290  1.00  0.00           O  
HETATM   10  C7  UNL     1      -8.175  -0.178   0.161  1.00  0.00           C  
HETATM   11  C8  UNL     1      -7.817  -0.819   1.491  1.00  0.00           C  
HETATM   12  C9  UNL     1      -7.497  -2.252   1.283  1.00  0.00           C  
HETATM   13  C10 UNL     1      -7.075  -2.825   2.647  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.784  -2.997   0.981  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.493  -2.505   0.205  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.082  -1.386  -0.624  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.792  -0.717  -0.285  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.305  -0.735   0.918  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.025  -0.093   1.366  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.458   0.863   0.343  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.007   1.060   0.739  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.139   1.360   2.255  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.322   2.247   0.174  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.875   1.903  -0.711  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.858   1.071   0.113  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.972   0.878  -0.645  1.00  0.00           O  
HETATM   27  C23 UNL     1       4.086   1.574  -0.245  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.265   2.568  -1.257  1.00  0.00           O  
HETATM   29  C24 UNL     1       4.157   1.988  -2.515  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.804   2.825  -3.557  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.370   3.922  -3.321  1.00  0.00           O  
HETATM   32  O7  UNL     1       4.789   2.376  -4.867  1.00  0.00           O  
HETATM   33  C26 UNL     1       4.609   0.575  -2.577  1.00  0.00           C  
HETATM   34  O8  UNL     1       5.239   0.373  -3.826  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.630   0.211  -1.523  1.00  0.00           C  
HETATM   36  O9  UNL     1       6.910   0.541  -2.001  1.00  0.00           O  
HETATM   37  C28 UNL     1       5.374   0.842  -0.192  1.00  0.00           C  
HETATM   38  O10 UNL     1       6.382   1.811   0.014  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.091   1.552   1.172  1.00  0.00           C  
HETATM   40  O11 UNL     1       6.904   2.678   2.008  1.00  0.00           O  
HETATM   41  C30 UNL     1       6.989   3.793   1.147  1.00  0.00           C  
HETATM   42  C31 UNL     1       8.394   3.816   0.594  1.00  0.00           C  
HETATM   43  O12 UNL     1       8.971   5.033   0.971  1.00  0.00           O  
HETATM   44  C32 UNL     1       9.255   2.710   1.180  1.00  0.00           C  
HETATM   45  O13 UNL     1       9.374   2.881   2.554  1.00  0.00           O  
HETATM   46  C33 UNL     1       8.578   1.395   0.900  1.00  0.00           C  
HETATM   47  O14 UNL     1       9.042   0.407   1.787  1.00  0.00           O  
HETATM   48  C34 UNL     1       9.634  -0.607   1.065  1.00  0.00           C  
HETATM   49  O15 UNL     1       8.932  -1.792   1.312  1.00  0.00           O  
HETATM   50  C35 UNL     1       9.717  -2.932   1.122  1.00  0.00           C  
HETATM   51  C36 UNL     1       8.766  -4.049   0.731  1.00  0.00           C  
HETATM   52  O16 UNL     1       9.421  -5.246   0.511  1.00  0.00           O  
HETATM   53  C37 UNL     1      10.700  -2.644   0.016  1.00  0.00           C  
HETATM   54  O17 UNL     1      11.271  -3.871  -0.338  1.00  0.00           O  
HETATM   55  C38 UNL     1      11.766  -1.713   0.566  1.00  0.00           C  
HETATM   56  O18 UNL     1      12.735  -2.411   1.265  1.00  0.00           O  
HETATM   57  C39 UNL     1      11.077  -0.724   1.491  1.00  0.00           C  
HETATM   58  O19 UNL     1      11.683   0.513   1.331  1.00  0.00           O  
HETATM   59  C40 UNL     1       1.236  -0.140   0.674  1.00  0.00           C  
HETATM   60  C41 UNL     1       1.652  -0.240   2.182  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.864  -1.392   0.094  1.00  0.00           C  
HETATM   62  O20 UNL     1       3.245  -1.438   0.442  1.00  0.00           O  
HETATM   63  C43 UNL     1      -0.270  -0.244   0.578  1.00  0.00           C  
HETATM   64  C44 UNL     1      -0.779  -1.127  -0.477  1.00  0.00           C  
HETATM   65  C45 UNL     1      -1.771  -0.643  -1.468  1.00  0.00           C  
HETATM   66  C46 UNL     1      -2.711   0.462  -1.052  1.00  0.00           C  
HETATM   67  C47 UNL     1      -2.520   1.695  -1.954  1.00  0.00           C  
HETATM   68  C48 UNL     1      -4.107   0.015  -1.372  1.00  0.00           C  
HETATM   69  C49 UNL     1      -4.024  -0.755  -2.679  1.00  0.00           C  
HETATM   70  C50 UNL     1      -5.099   1.152  -1.674  1.00  0.00           C  
HETATM   71  C51 UNL     1      -6.329   1.080  -0.797  1.00  0.00           C  
HETATM   72  C52 UNL     1      -7.061  -0.249  -0.821  1.00  0.00           C  
HETATM   73  C53 UNL     1      -7.737  -0.305  -2.201  1.00  0.00           C  
HETATM   74  O21 UNL     1     -11.376  -0.585   0.666  1.00  0.00           O  
HETATM   75  H1  UNL     1     -14.106  -0.928   2.099  1.00  0.00           H  
HETATM   76  H2  UNL     1     -12.815   0.104   2.784  1.00  0.00           H  
HETATM   77  H3  UNL     1     -14.163   0.800   1.736  1.00  0.00           H  
HETATM   78  H4  UNL     1     -15.264  -0.354  -1.135  1.00  0.00           H  
HETATM   79  H5  UNL     1     -10.792   0.648  -2.372  1.00  0.00           H  
HETATM   80  H6  UNL     1     -10.708  -1.130  -2.245  1.00  0.00           H  
HETATM   81  H7  UNL     1     -10.224   0.903  -0.071  1.00  0.00           H  
HETATM   82  H8  UNL     1      -8.422   0.902   0.344  1.00  0.00           H  
HETATM   83  H9  UNL     1      -8.754  -0.702   2.116  1.00  0.00           H  
HETATM   84  H10 UNL     1      -7.043  -0.289   2.051  1.00  0.00           H  
HETATM   85  H11 UNL     1      -7.932  -3.164   3.232  1.00  0.00           H  
HETATM   86  H12 UNL     1      -6.425  -3.699   2.468  1.00  0.00           H  
HETATM   87  H13 UNL     1      -6.565  -2.032   3.237  1.00  0.00           H  
HETATM   88  H14 UNL     1      -9.670  -2.555   1.438  1.00  0.00           H  
HETATM   89  H15 UNL     1      -8.656  -4.063   1.345  1.00  0.00           H  
HETATM   90  H16 UNL     1      -8.950  -3.135  -0.121  1.00  0.00           H  
HETATM   91  H17 UNL     1      -5.600  -2.956   0.715  1.00  0.00           H  
HETATM   92  H18 UNL     1      -6.879  -3.341  -0.419  1.00  0.00           H  
HETATM   93  H19 UNL     1      -5.912  -1.782  -1.673  1.00  0.00           H  
HETATM   94  H20 UNL     1      -4.916  -1.287   1.660  1.00  0.00           H  
HETATM   95  H21 UNL     1      -2.375  -0.937   1.636  1.00  0.00           H  
HETATM   96  H22 UNL     1      -3.259   0.416   2.350  1.00  0.00           H  
HETATM   97  H23 UNL     1      -2.945   1.853   0.526  1.00  0.00           H  
HETATM   98  H24 UNL     1      -1.213   0.464   2.856  1.00  0.00           H  
HETATM   99  H25 UNL     1      -0.280   1.962   2.612  1.00  0.00           H  
HETATM  100  H26 UNL     1      -2.019   2.002   2.444  1.00  0.00           H  
HETATM  101  H27 UNL     1      -0.918   3.026  -0.280  1.00  0.00           H  
HETATM  102  H28 UNL     1       0.213   2.819   1.017  1.00  0.00           H  
HETATM  103  H29 UNL     1       1.382   2.867  -0.909  1.00  0.00           H  
HETATM  104  H30 UNL     1       0.636   1.448  -1.658  1.00  0.00           H  
HETATM  105  H31 UNL     1       2.151   1.761   0.960  1.00  0.00           H  
HETATM  106  H32 UNL     1       3.952   2.174   0.672  1.00  0.00           H  
HETATM  107  H33 UNL     1       3.060   1.997  -2.762  1.00  0.00           H  
HETATM  108  H34 UNL     1       3.930   2.226  -5.398  1.00  0.00           H  
HETATM  109  H35 UNL     1       3.770  -0.177  -2.567  1.00  0.00           H  
HETATM  110  H36 UNL     1       5.169  -0.590  -4.074  1.00  0.00           H  
HETATM  111  H37 UNL     1       5.650  -0.889  -1.378  1.00  0.00           H  
HETATM  112  H38 UNL     1       6.909   1.462  -2.372  1.00  0.00           H  
HETATM  113  H39 UNL     1       5.459   0.136   0.658  1.00  0.00           H  
HETATM  114  H40 UNL     1       6.691   0.643   1.657  1.00  0.00           H  
HETATM  115  H41 UNL     1       6.711   4.721   1.688  1.00  0.00           H  
HETATM  116  H42 UNL     1       6.222   3.701   0.328  1.00  0.00           H  
HETATM  117  H43 UNL     1       8.376   3.704  -0.510  1.00  0.00           H  
HETATM  118  H44 UNL     1       9.008   5.592   0.152  1.00  0.00           H  
HETATM  119  H45 UNL     1      10.236   2.748   0.659  1.00  0.00           H  
HETATM  120  H46 UNL     1       9.248   3.856   2.748  1.00  0.00           H  
HETATM  121  H47 UNL     1       8.807   1.106  -0.122  1.00  0.00           H  
HETATM  122  H48 UNL     1       9.614  -0.405  -0.027  1.00  0.00           H  
HETATM  123  H49 UNL     1      10.218  -3.153   2.076  1.00  0.00           H  
HETATM  124  H50 UNL     1       8.013  -4.144   1.540  1.00  0.00           H  
HETATM  125  H51 UNL     1       8.213  -3.774  -0.189  1.00  0.00           H  
HETATM  126  H52 UNL     1       9.512  -5.468  -0.435  1.00  0.00           H  
HETATM  127  H53 UNL     1      10.175  -2.199  -0.850  1.00  0.00           H  
HETATM  128  H54 UNL     1      12.188  -3.932   0.056  1.00  0.00           H  
HETATM  129  H55 UNL     1      12.203  -1.145  -0.283  1.00  0.00           H  
HETATM  130  H56 UNL     1      13.377  -1.779   1.639  1.00  0.00           H  
HETATM  131  H57 UNL     1      11.108  -1.060   2.548  1.00  0.00           H  
HETATM  132  H58 UNL     1      11.726   1.031   2.180  1.00  0.00           H  
HETATM  133  H59 UNL     1       0.990  -0.920   2.701  1.00  0.00           H  
HETATM  134  H60 UNL     1       1.771   0.763   2.600  1.00  0.00           H  
HETATM  135  H61 UNL     1       2.665  -0.680   2.157  1.00  0.00           H  
HETATM  136  H62 UNL     1       1.433  -2.330   0.476  1.00  0.00           H  
HETATM  137  H63 UNL     1       1.939  -1.354  -1.031  1.00  0.00           H  
HETATM  138  H64 UNL     1       3.554  -2.378   0.447  1.00  0.00           H  
HETATM  139  H65 UNL     1      -0.499  -0.795   1.564  1.00  0.00           H  
HETATM  140  H66 UNL     1       0.067  -1.511  -1.090  1.00  0.00           H  
HETATM  141  H67 UNL     1      -1.160  -2.116  -0.036  1.00  0.00           H  
HETATM  142  H68 UNL     1      -1.266  -0.292  -2.391  1.00  0.00           H  
HETATM  143  H69 UNL     1      -2.332  -1.571  -1.779  1.00  0.00           H  
HETATM  144  H70 UNL     1      -3.235   1.664  -2.837  1.00  0.00           H  
HETATM  145  H71 UNL     1      -1.541   1.741  -2.417  1.00  0.00           H  
HETATM  146  H72 UNL     1      -2.826   2.619  -1.429  1.00  0.00           H  
HETATM  147  H73 UNL     1      -4.120  -1.827  -2.601  1.00  0.00           H  
HETATM  148  H74 UNL     1      -4.789  -0.427  -3.428  1.00  0.00           H  
HETATM  149  H75 UNL     1      -3.067  -0.545  -3.245  1.00  0.00           H  
HETATM  150  H76 UNL     1      -4.673   2.153  -1.500  1.00  0.00           H  
HETATM  151  H77 UNL     1      -5.413   1.156  -2.741  1.00  0.00           H  
HETATM  152  H78 UNL     1      -7.032   1.845  -1.175  1.00  0.00           H  
HETATM  153  H79 UNL     1      -6.032   1.374   0.215  1.00  0.00           H  
HETATM  154  H80 UNL     1      -8.416   0.562  -2.328  1.00  0.00           H  
HETATM  155  H81 UNL     1      -7.023  -0.234  -3.031  1.00  0.00           H  
HETATM  156  H82 UNL     1      -8.355  -1.221  -2.234  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    3   74
CONECT    3    4    5
CONECT    4   78
CONECT    5    6    6    7
CONECT    7    8   79   80
CONECT    8    9   74   81
CONECT    9   10
CONECT   10   11   72   82
CONECT   11   12   83   84
CONECT   12   13   14   15
CONECT   13   85   86   87
CONECT   14   88   89   90
CONECT   15   16   91   92
CONECT   16   17   72   93
CONECT   17   18   18   68
CONECT   18   19   94
CONECT   19   20   95   96
CONECT   20   21   66   97
CONECT   21   22   23   63
CONECT   22   98   99  100
CONECT   23   24  101  102
CONECT   24   25  103  104
CONECT   25   26   59  105
CONECT   26   27
CONECT   27   28   37  106
CONECT   28   29
CONECT   29   30   33  107
CONECT   30   31   31   32
CONECT   32  108
CONECT   33   34   35  109
CONECT   34  110
CONECT   35   36   37  111
CONECT   36  112
CONECT   37   38  113
CONECT   38   39
CONECT   39   40   46  114
CONECT   40   41
CONECT   41   42  115  116
CONECT   42   43   44  117
CONECT   43  118
CONECT   44   45   46  119
CONECT   45  120
CONECT   46   47  121
CONECT   47   48
CONECT   48   49   57  122
CONECT   49   50
CONECT   50   51   53  123
CONECT   51   52  124  125
CONECT   52  126
CONECT   53   54   55  127
CONECT   54  128
CONECT   55   56   57  129
CONECT   56  130
CONECT   57   58  131
CONECT   58  132
CONECT   59   60   61   63
CONECT   60  133  134  135
CONECT   61   62  136  137
CONECT   62  138
CONECT   63   64  139
CONECT   64   65  140  141
CONECT   65   66  142  143
CONECT   66   67   68
CONECT   67  144  145  146
CONECT   68   69   70
CONECT   69  147  148  149
CONECT   70   71  150  151
CONECT   71   72  152  153
CONECT   72   73
CONECT   73  154  155  156
END
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SMILES for HMDB0040505 (Soyasaponin aa)

CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
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INCHI for HMDB0040505 (Soyasaponin aa)

InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
GLY-leu-pheHMDB
GLYCYL-leucyl-phenylalanineHMDB
5-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylateGenerator
Chemical FormulaC53H82O21
Average Molecular Weight1055.2056
Monoisotopic Molecular Weight1054.534859686
IUPAC Name5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxane-2-carboxylic acid
Traditional Name5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxane-2-carboxylic acid
CAS Registry Number157263-01-9
SMILES
CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1
InChI Identifier
InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)69-45/h9,25,27-33,35-43,45-47,54-55,57-64H,10-22H2,1-8H3,(H,65,66)
InChI KeyAKVKZWDTBCHBPM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid o-glycoside
  • Flavonoid-3p-o-glycoside
  • 6-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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 Solubility0.14 g/LALOGPS
logP2.23ALOGPS
logP1.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area330.51 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity257.36 m³·mol⁻¹ChemAxon
Polarizability113.44 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
DeepCCS[M-2H]-338.47630932474
DeepCCS[M+Na]+312.42630932474
AllCCS[M+H]+328.332859911
AllCCS[M+H-H2O]+328.632859911
AllCCS[M+NH4]+328.032859911
AllCCS[M+Na]+327.932859911
AllCCS[M-H]-257.032859911
AllCCS[M+Na-2H]-263.232859911
AllCCS[M+HCOO]-270.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.72 minutes32390414
Predicted by Siyang on May 30, 202217.2726 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.75 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid143.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4075.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid138.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid239.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid632.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid840.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)428.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1260.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid752.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2150.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid519.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid552.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate226.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA257.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 10V, Positive-QTOFsplash10-01pc-7200291872-37502ea40a94d8fdbfa92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 20V, Positive-QTOFsplash10-07y3-1400593832-fb3674402bf8bed602b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 40V, Positive-QTOFsplash10-000i-2701492541-a7784c5b0289185d2c3a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 10V, Negative-QTOFsplash10-0g16-9311030332-311298ad0ef45d5502012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 20V, Negative-QTOFsplash10-03gu-5911140420-b315c37e9e84a56ca5b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 40V, Negative-QTOFsplash10-01u0-3901120200-c08e50a0faf2d421764f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 10V, Positive-QTOFsplash10-0a4i-9300020014-4837f778ce7e8bdd3fb42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 20V, Positive-QTOFsplash10-0ab9-9201501011-91b2a2b7c02ff07d5ad52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 40V, Positive-QTOFsplash10-052v-9510002205-1101df8a7b3233343a0e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 10V, Negative-QTOFsplash10-0udi-9000000007-73bb6ea25c7cb1780b2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 20V, Negative-QTOFsplash10-056r-5200000019-7a62f38931b656b1c7222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin aa 40V, Negative-QTOFsplash10-052f-9200000312-f37252f9e5988e8cafd92021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB020269
KNApSAcK IDC00057941
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752839
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.