Hmdb loader

Showing metabocard for Acetylsoyasaponin A5 (HMDB0039480)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:57:19 UTC
Update Date2022-03-07 02:56:13 UTC
HMDB IDHMDB0039480
Secondary Accession Numbers
  • HMDB39480
Metabolite Identification
Common NameAcetylsoyasaponin A5
DescriptionAcetylsoyasaponin A5 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Acetylsoyasaponin A5.
Structure
Data?1563863383
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039480 (Acetylsoyasaponin A5)


  Mrv0541 02241209422D          

 84 92  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039480 (Acetylsoyasaponin A5)

HMDB0039480
     RDKit          3D
Acetylsoyasaponin A5
174182  0  0  0  0  0  0  0  0999 V2000
  -15.0168    2.6402    3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5369    2.5233    3.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7065    2.4484    3.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0333    2.4933    1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6307    2.3820    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1057    3.6017    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1459    3.4753   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4227    2.2900   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    2.1678    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    2.1534    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    3.2978    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    4.3797    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.8427    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2946    0.8665    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5016   -3.4544    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9388    2.5758   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3548    2.4407   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    2.8258    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.7720    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    2.3523    2.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733    3.4300    3.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.8604   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    0.5542   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.7651   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969   -3.0974   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.0330   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.3210   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.3170   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.8416   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039480 (Acetylsoyasaponin A5)


  Mrv0541 02241209422D          

 84 92  0  0  0  0            999 V2000
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    5.7610   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -2.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6880   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6777    0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039480

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)

> <INCHI_KEY>
ONYGLIKHHLDSEF-UHFFFAOYSA-N

> <FORMULA>
C58H90O26

> <MOLECULAR_WEIGHT>
1203.3196

> <EXACT_MASS>
1202.572033052

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
125.41475664055781

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.20645946600000206

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911616393358225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029802078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536775

> <JCHEM_POLAR_SURFACE_AREA>
392.34000000000003

> <JCHEM_REFRACTIVITY>
281.4551000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039480 (Acetylsoyasaponin A5)

HMDB0039480
     RDKit          3D
Acetylsoyasaponin A5
174182  0  0  0  0  0  0  0  0999 V2000
  -15.0168    2.6402    3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5369    2.5233    3.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7065    2.4484    3.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0333    2.4933    1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6307    2.3820    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1057    3.6017    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1459    3.4753   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4227    2.2900   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6377    2.1678    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118    2.1534    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    3.2978    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    4.3797    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    2.8427    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    2.0196    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946    0.8665    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -0.2753    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.8367   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -2.2610   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -2.4157   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -3.2887   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -3.4544    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.6313   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -3.0944   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -1.6533   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.3666    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -2.1393    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.8612    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -1.7707   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -1.7448   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -3.2158   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.0971    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.8266    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -1.0122   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -0.1138    0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570   -0.7407    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324   -0.4677   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660   -1.4046   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681   -1.0845   -1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1553   -0.1013   -2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5066   -1.8731   -2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -1.4207    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038   -2.5996    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -1.3316    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758   -2.6003    2.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870   -0.3233    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375    0.9006    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5831    1.8862    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165    3.0066    1.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7779    3.7592    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    3.8148   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    2.5758   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2166    3.3844    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548    2.4407   -0.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    2.8258    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.7720    1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    2.3523    2.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733    3.4300    3.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.8604   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    0.5542   -1.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.7651   -2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969   -3.0974   -2.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.0330   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    0.3210   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    0.3170   -1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -0.8416   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -1.6522   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -0.2599   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.7538    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    0.4559   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.4846   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.8806   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -1.5068   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.8960    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3631   -0.2143    1.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917    1.1555   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0623    1.4584   -1.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0921    0.6165   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8236    1.0466   -3.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5001   -0.4877   -2.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4407    1.0907    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0492    0.1116    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8243   -0.9902    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4178   -2.0103    3.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9275   -1.1915    1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039480 (Acetylsoyasaponin A5)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    2  C   UNK     0      -3.416  -1.361   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.750  -0.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.082  -1.361   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -4.750   2.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.750   0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.082   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.416   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.416  -0.591   0.000  0.00  0.00           C+0
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HETATM   12  C   UNK     0     -10.082  -0.591   0.000  0.00  0.00           C+0
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HETATM   24  C   UNK     0     -11.416   3.260   0.000  0.00  0.00           C+0
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HETATM   65  O   UNK     0       9.553   0.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.093   3.206   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      11.041   0.142   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.444  -1.346   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.932  -1.743   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.020  -0.653   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.617   0.835   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.124   1.230   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.356  -2.436   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.333  -3.229   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.508  -1.048   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      10.754  -3.924   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       9.664  -5.012   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      12.240  -4.325   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.667  -3.999   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      14.667  -5.538   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      16.001  -3.229   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.596   0.040   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.084  -0.358   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      16.198   1.528   0.000  0.00  0.00           O+0
CONECT    1    2   41                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   30                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   15   26   28                                                  
CONECT   28   12   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   56                                                  
CONECT   33   21   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   49                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    7   39   41                                                  
CONECT   41    1   40   43   55                                             
CONECT   42   43                                                            
CONECT   43   37   41   42   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   36   45   47   53                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   35   48   50   52                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   46   52   54                                                  
CONECT   54   53   58                                                       
CONECT   55   41                                                            
CONECT   56   32   57                                                       
CONECT   57   56                                                            
CONECT   58   54   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   59                                                            
CONECT   65   60   67                                                       
CONECT   66   61                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   67   71                                                       
CONECT   73   68   76                                                       
CONECT   74   69   79                                                       
CONECT   75   70   82                                                       
CONECT   76   73   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   74   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   75   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END
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3D PDB for HMDB0039480 (Acetylsoyasaponin A5)

COMPND    HMDB0039480
HETATM    1  C1  UNL     1     -15.017   2.640   3.285  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.537   2.523   3.024  1.00  0.00           C  
HETATM    3  O1  UNL     1     -12.707   2.448   3.965  1.00  0.00           O  
HETATM    4  O2  UNL     1     -13.033   2.493   1.742  1.00  0.00           O  
HETATM    5  C3  UNL     1     -11.631   2.382   1.442  1.00  0.00           C  
HETATM    6  C4  UNL     1     -11.106   3.602   0.785  1.00  0.00           C  
HETATM    7  O3  UNL     1     -10.146   3.475  -0.163  1.00  0.00           O  
HETATM    8  C5  UNL     1      -9.423   2.290  -0.121  1.00  0.00           C  
HETATM    9  O4  UNL     1      -8.638   2.168   0.992  1.00  0.00           O  
HETATM   10  C6  UNL     1      -7.312   2.153   0.671  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.531   3.298   1.299  1.00  0.00           C  
HETATM   12  O5  UNL     1      -6.435   4.380   0.420  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.128   2.843   1.616  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.566   2.020   0.687  1.00  0.00           O  
HETATM   15  C9  UNL     1      -5.295   0.866   0.376  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.550  -0.275   0.456  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.336  -0.837  -0.764  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.809  -2.261  -0.938  1.00  0.00           C  
HETATM   19  O8  UNL     1      -6.131  -2.416  -0.559  1.00  0.00           O  
HETATM   20  C12 UNL     1      -4.011  -3.289  -0.225  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.502  -3.454   1.216  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.287  -4.631  -0.906  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.515  -3.094  -0.243  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.162  -1.653  -0.119  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.733  -1.367   0.058  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.049  -2.139   0.896  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.406  -1.861   1.085  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.026  -1.771  -0.329  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.507  -1.745  -0.301  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.957  -3.216  -0.192  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.971  -1.097   0.978  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.400  -0.827   1.129  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.282  -1.012  -0.061  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.367  -0.114   0.104  1.00  0.00           O  
HETATM   35  C26 UNL     1       8.557  -0.741   0.330  1.00  0.00           C  
HETATM   36  O10 UNL     1       9.432  -0.468  -0.737  1.00  0.00           O  
HETATM   37  C27 UNL     1      10.466  -1.405  -0.734  1.00  0.00           C  
HETATM   38  C28 UNL     1      11.368  -1.084  -1.860  1.00  0.00           C  
HETATM   39  O11 UNL     1      11.155  -0.101  -2.632  1.00  0.00           O  
HETATM   40  O12 UNL     1      12.507  -1.873  -2.111  1.00  0.00           O  
HETATM   41  C29 UNL     1      11.237  -1.421   0.543  1.00  0.00           C  
HETATM   42  O13 UNL     1      12.004  -2.600   0.549  1.00  0.00           O  
HETATM   43  C30 UNL     1      10.398  -1.332   1.790  1.00  0.00           C  
HETATM   44  O14 UNL     1       9.876  -2.600   2.048  1.00  0.00           O  
HETATM   45  C31 UNL     1       9.287  -0.323   1.575  1.00  0.00           C  
HETATM   46  O15 UNL     1       9.938   0.901   1.290  1.00  0.00           O  
HETATM   47  C32 UNL     1       9.583   1.886   2.182  1.00  0.00           C  
HETATM   48  O16 UNL     1       9.017   3.007   1.650  1.00  0.00           O  
HETATM   49  C33 UNL     1       9.778   3.759   0.814  1.00  0.00           C  
HETATM   50  C34 UNL     1       9.104   3.815  -0.541  1.00  0.00           C  
HETATM   51  O17 UNL     1       8.939   2.576  -1.115  1.00  0.00           O  
HETATM   52  C35 UNL     1      11.217   3.384   0.713  1.00  0.00           C  
HETATM   53  O18 UNL     1      11.355   2.441  -0.307  1.00  0.00           O  
HETATM   54  C36 UNL     1      11.816   2.826   1.965  1.00  0.00           C  
HETATM   55  O19 UNL     1      12.687   1.772   1.696  1.00  0.00           O  
HETATM   56  C37 UNL     1      10.815   2.352   2.967  1.00  0.00           C  
HETATM   57  O20 UNL     1      10.473   3.430   3.781  1.00  0.00           O  
HETATM   58  C38 UNL     1       5.620  -0.860  -1.376  1.00  0.00           C  
HETATM   59  C39 UNL     1       6.004   0.554  -1.867  1.00  0.00           C  
HETATM   60  C40 UNL     1       6.329  -1.765  -2.400  1.00  0.00           C  
HETATM   61  O21 UNL     1       6.297  -3.097  -2.052  1.00  0.00           O  
HETATM   62  C41 UNL     1       4.151  -1.033  -1.434  1.00  0.00           C  
HETATM   63  C42 UNL     1       3.503   0.321  -1.555  1.00  0.00           C  
HETATM   64  C43 UNL     1       2.039   0.317  -1.761  1.00  0.00           C  
HETATM   65  C44 UNL     1       1.280  -0.842  -1.200  1.00  0.00           C  
HETATM   66  C45 UNL     1       0.789  -1.652  -2.419  1.00  0.00           C  
HETATM   67  C46 UNL     1       0.019  -0.260  -0.589  1.00  0.00           C  
HETATM   68  C47 UNL     1       0.298   0.754   0.490  1.00  0.00           C  
HETATM   69  C48 UNL     1      -0.817   0.456  -1.630  1.00  0.00           C  
HETATM   70  C49 UNL     1      -2.284   0.485  -1.229  1.00  0.00           C  
HETATM   71  C50 UNL     1      -2.859  -0.881  -1.187  1.00  0.00           C  
HETATM   72  C51 UNL     1      -2.853  -1.507  -2.554  1.00  0.00           C  
HETATM   73  C52 UNL     1      -6.576   0.896   1.162  1.00  0.00           C  
HETATM   74  O22 UNL     1      -7.363  -0.214   1.073  1.00  0.00           O  
HETATM   75  C53 UNL     1     -10.392   1.155  -0.354  1.00  0.00           C  
HETATM   76  O23 UNL     1     -11.062   1.458  -1.581  1.00  0.00           O  
HETATM   77  C54 UNL     1     -11.092   0.617  -2.655  1.00  0.00           C  
HETATM   78  C55 UNL     1     -11.824   1.047  -3.875  1.00  0.00           C  
HETATM   79  O24 UNL     1     -10.500  -0.488  -2.567  1.00  0.00           O  
HETATM   80  C56 UNL     1     -11.441   1.091   0.727  1.00  0.00           C  
HETATM   81  O25 UNL     1     -11.049   0.112   1.702  1.00  0.00           O  
HETATM   82  C57 UNL     1     -11.824  -0.990   1.994  1.00  0.00           C  
HETATM   83  C58 UNL     1     -11.418  -2.010   3.009  1.00  0.00           C  
HETATM   84  O26 UNL     1     -12.927  -1.191   1.410  1.00  0.00           O  
HETATM   85  H1  UNL     1     -15.474   3.146   2.400  1.00  0.00           H  
HETATM   86  H2  UNL     1     -15.430   1.592   3.270  1.00  0.00           H  
HETATM   87  H3  UNL     1     -15.236   3.162   4.215  1.00  0.00           H  
HETATM   88  H4  UNL     1     -11.140   2.336   2.462  1.00  0.00           H  
HETATM   89  H5  UNL     1     -10.710   4.350   1.543  1.00  0.00           H  
HETATM   90  H6  UNL     1     -11.964   4.153   0.318  1.00  0.00           H  
HETATM   91  H7  UNL     1      -8.743   2.342  -1.016  1.00  0.00           H  
HETATM   92  H8  UNL     1      -7.099   2.226  -0.413  1.00  0.00           H  
HETATM   93  H9  UNL     1      -7.032   3.627   2.210  1.00  0.00           H  
HETATM   94  H10 UNL     1      -7.015   4.257  -0.371  1.00  0.00           H  
HETATM   95  H11 UNL     1      -5.026   2.490   2.682  1.00  0.00           H  
HETATM   96  H12 UNL     1      -4.498   3.784   1.615  1.00  0.00           H  
HETATM   97  H13 UNL     1      -5.576   1.020  -0.709  1.00  0.00           H  
HETATM   98  H14 UNL     1      -4.831  -0.230  -1.565  1.00  0.00           H  
HETATM   99  H15 UNL     1      -4.833  -2.448  -2.061  1.00  0.00           H  
HETATM  100  H16 UNL     1      -6.661  -2.955  -1.173  1.00  0.00           H  
HETATM  101  H17 UNL     1      -4.277  -4.502   1.496  1.00  0.00           H  
HETATM  102  H18 UNL     1      -5.604  -3.354   1.218  1.00  0.00           H  
HETATM  103  H19 UNL     1      -4.023  -2.723   1.894  1.00  0.00           H  
HETATM  104  H20 UNL     1      -3.768  -5.448  -0.400  1.00  0.00           H  
HETATM  105  H21 UNL     1      -5.393  -4.800  -0.877  1.00  0.00           H  
HETATM  106  H22 UNL     1      -3.995  -4.607  -1.960  1.00  0.00           H  
HETATM  107  H23 UNL     1      -2.161  -3.685   0.660  1.00  0.00           H  
HETATM  108  H24 UNL     1      -2.016  -3.611  -1.087  1.00  0.00           H  
HETATM  109  H25 UNL     1      -2.649  -1.316   0.862  1.00  0.00           H  
HETATM  110  H26 UNL     1      -0.511  -2.965   1.456  1.00  0.00           H  
HETATM  111  H27 UNL     1       1.657  -1.052   1.739  1.00  0.00           H  
HETATM  112  H28 UNL     1       1.827  -2.782   1.568  1.00  0.00           H  
HETATM  113  H29 UNL     1       1.733  -2.824  -0.678  1.00  0.00           H  
HETATM  114  H30 UNL     1       3.797  -3.660  -1.178  1.00  0.00           H  
HETATM  115  H31 UNL     1       3.205  -3.770   0.457  1.00  0.00           H  
HETATM  116  H32 UNL     1       4.898  -3.361   0.300  1.00  0.00           H  
HETATM  117  H33 UNL     1       3.595  -1.764   1.810  1.00  0.00           H  
HETATM  118  H34 UNL     1       3.359  -0.162   1.091  1.00  0.00           H  
HETATM  119  H35 UNL     1       5.525   0.231   1.514  1.00  0.00           H  
HETATM  120  H36 UNL     1       5.823  -1.452   1.954  1.00  0.00           H  
HETATM  121  H37 UNL     1       6.774  -2.009   0.017  1.00  0.00           H  
HETATM  122  H38 UNL     1       8.484  -1.851   0.354  1.00  0.00           H  
HETATM  123  H39 UNL     1      10.021  -2.399  -0.936  1.00  0.00           H  
HETATM  124  H40 UNL     1      12.471  -2.453  -2.963  1.00  0.00           H  
HETATM  125  H41 UNL     1      11.990  -0.592   0.483  1.00  0.00           H  
HETATM  126  H42 UNL     1      11.646  -3.266  -0.100  1.00  0.00           H  
HETATM  127  H43 UNL     1      11.082  -1.007   2.621  1.00  0.00           H  
HETATM  128  H44 UNL     1      10.006  -3.231   1.299  1.00  0.00           H  
HETATM  129  H45 UNL     1       8.635  -0.228   2.451  1.00  0.00           H  
HETATM  130  H46 UNL     1       8.845   1.474   2.931  1.00  0.00           H  
HETATM  131  H47 UNL     1       9.746   4.822   1.203  1.00  0.00           H  
HETATM  132  H48 UNL     1       9.636   4.508  -1.233  1.00  0.00           H  
HETATM  133  H49 UNL     1       8.090   4.262  -0.398  1.00  0.00           H  
HETATM  134  H50 UNL     1       9.111   2.562  -2.089  1.00  0.00           H  
HETATM  135  H51 UNL     1      11.833   4.258   0.406  1.00  0.00           H  
HETATM  136  H52 UNL     1      11.684   2.837  -1.142  1.00  0.00           H  
HETATM  137  H53 UNL     1      12.449   3.601   2.490  1.00  0.00           H  
HETATM  138  H54 UNL     1      13.026   1.752   0.781  1.00  0.00           H  
HETATM  139  H55 UNL     1      11.217   1.508   3.564  1.00  0.00           H  
HETATM  140  H56 UNL     1      10.769   4.287   3.412  1.00  0.00           H  
HETATM  141  H57 UNL     1       7.125   0.578  -1.690  1.00  0.00           H  
HETATM  142  H58 UNL     1       5.617   1.347  -1.240  1.00  0.00           H  
HETATM  143  H59 UNL     1       5.913   0.659  -2.951  1.00  0.00           H  
HETATM  144  H60 UNL     1       7.396  -1.477  -2.500  1.00  0.00           H  
HETATM  145  H61 UNL     1       5.888  -1.580  -3.422  1.00  0.00           H  
HETATM  146  H62 UNL     1       7.128  -3.442  -1.646  1.00  0.00           H  
HETATM  147  H63 UNL     1       3.912  -1.574  -2.397  1.00  0.00           H  
HETATM  148  H64 UNL     1       3.764   0.883  -0.609  1.00  0.00           H  
HETATM  149  H65 UNL     1       4.014   0.870  -2.371  1.00  0.00           H  
HETATM  150  H66 UNL     1       1.839   0.419  -2.848  1.00  0.00           H  
HETATM  151  H67 UNL     1       1.670   1.310  -1.356  1.00  0.00           H  
HETATM  152  H68 UNL     1      -0.088  -2.256  -2.161  1.00  0.00           H  
HETATM  153  H69 UNL     1       1.596  -2.430  -2.618  1.00  0.00           H  
HETATM  154  H70 UNL     1       0.750  -1.073  -3.336  1.00  0.00           H  
HETATM  155  H71 UNL     1      -0.137   0.469   1.468  1.00  0.00           H  
HETATM  156  H72 UNL     1       1.333   1.027   0.640  1.00  0.00           H  
HETATM  157  H73 UNL     1      -0.221   1.736   0.264  1.00  0.00           H  
HETATM  158  H74 UNL     1      -0.644   0.177  -2.655  1.00  0.00           H  
HETATM  159  H75 UNL     1      -0.511   1.550  -1.581  1.00  0.00           H  
HETATM  160  H76 UNL     1      -2.295   0.988  -0.233  1.00  0.00           H  
HETATM  161  H77 UNL     1      -2.820   1.108  -1.936  1.00  0.00           H  
HETATM  162  H78 UNL     1      -3.756  -1.078  -3.080  1.00  0.00           H  
HETATM  163  H79 UNL     1      -1.964  -1.185  -3.121  1.00  0.00           H  
HETATM  164  H80 UNL     1      -2.868  -2.593  -2.582  1.00  0.00           H  
HETATM  165  H81 UNL     1      -6.355   1.020   2.269  1.00  0.00           H  
HETATM  166  H82 UNL     1      -7.749  -0.369   0.189  1.00  0.00           H  
HETATM  167  H83 UNL     1      -9.947   0.170  -0.468  1.00  0.00           H  
HETATM  168  H84 UNL     1     -11.587   2.080  -4.166  1.00  0.00           H  
HETATM  169  H85 UNL     1     -12.908   0.928  -3.786  1.00  0.00           H  
HETATM  170  H86 UNL     1     -11.480   0.388  -4.706  1.00  0.00           H  
HETATM  171  H87 UNL     1     -12.412   0.746   0.327  1.00  0.00           H  
HETATM  172  H88 UNL     1     -11.980  -1.785   3.938  1.00  0.00           H  
HETATM  173  H89 UNL     1     -11.540  -3.023   2.631  1.00  0.00           H  
HETATM  174  H90 UNL     1     -10.337  -1.862   3.285  1.00  0.00           H  
CONECT    1    2   85   86   87
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   80   88
CONECT    6    7   89   90
CONECT    7    8
CONECT    8    9   75   91
CONECT    9   10
CONECT   10   11   73   92
CONECT   11   12   13   93
CONECT   12   94
CONECT   13   14   95   96
CONECT   14   15
CONECT   15   16   73   97
CONECT   16   17
CONECT   17   18   71   98
CONECT   18   19   20   99
CONECT   19  100
CONECT   20   21   22   23
CONECT   21  101  102  103
CONECT   22  104  105  106
CONECT   23   24  107  108
CONECT   24   25   71  109
CONECT   25   26   26   67
CONECT   26   27  110
CONECT   27   28  111  112
CONECT   28   29   65  113
CONECT   29   30   31   62
CONECT   30  114  115  116
CONECT   31   32  117  118
CONECT   32   33  119  120
CONECT   33   34   58  121
CONECT   34   35
CONECT   35   36   45  122
CONECT   36   37
CONECT   37   38   41  123
CONECT   38   39   39   40
CONECT   40  124
CONECT   41   42   43  125
CONECT   42  126
CONECT   43   44   45  127
CONECT   44  128
CONECT   45   46  129
CONECT   46   47
CONECT   47   48   56  130
CONECT   48   49
CONECT   49   50   52  131
CONECT   50   51  132  133
CONECT   51  134
CONECT   52   53   54  135
CONECT   53  136
CONECT   54   55   56  137
CONECT   55  138
CONECT   56   57  139
CONECT   57  140
CONECT   58   59   60   62
CONECT   59  141  142  143
CONECT   60   61  144  145
CONECT   61  146
CONECT   62   63  147
CONECT   63   64  148  149
CONECT   64   65  150  151
CONECT   65   66   67
CONECT   66  152  153  154
CONECT   67   68   69
CONECT   68  155  156  157
CONECT   69   70  158  159
CONECT   70   71  160  161
CONECT   71   72
CONECT   72  162  163  164
CONECT   73   74  165
CONECT   74  166
CONECT   75   76   80  167
CONECT   76   77
CONECT   77   78   79   79
CONECT   78  168  169  170
CONECT   80   81  171
CONECT   81   82
CONECT   82   83   84   84
CONECT   83  172  173  174
END
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SMILES for HMDB0039480 (Acetylsoyasaponin A5)

CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O
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INCHI for HMDB0039480 (Acetylsoyasaponin A5)

InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC58H90O26
Average Molecular Weight1203.3196
Monoisotopic Molecular Weight1202.572033052
IUPAC Name6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number117230-34-9
SMILES
CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O
InChI Identifier
InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)
InChI KeyONYGLIKHHLDSEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Diterpene glycoside
  • Furostane-skeleton
  • 22-hydroxysteroid
  • Diterpenoid
  • Hydroxysteroid
  • Terpene glycoside
  • Delta-5-steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Oxacycle
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 - 264 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP1.59ALOGPS
logP-0.21ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area392.34 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity281.46 m³·mol⁻¹ChemAxon
Polarizability125.41 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

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, 2022.5.98 minutes32390414
Predicted by Siyang on May 30, 202218.0257 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid166.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3982.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid152.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid205.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid189.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid496.4 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 Acid807.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)675.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1279.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid721.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2252.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid538.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid527.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate270.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA325.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water57.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 10V, Positive-QTOFsplash10-01rm-3900102365-e08213e904143f09c3942015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 20V, Positive-QTOFsplash10-06xt-2400508897-1dd8a7a465cb6bcea83a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 40V, Positive-QTOFsplash10-06yk-1610509553-226eeb6c4a9a566e18862015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 10V, Negative-QTOFsplash10-0a59-7920000031-1da9ffdcec0bb1bf4bc62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 20V, Negative-QTOFsplash10-0bvi-6910000132-b13f0adb9df2c135293c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 40V, Negative-QTOFsplash10-0a4i-9300001010-e50515e5a69d46ee45ef2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 10V, Negative-QTOFsplash10-0zgi-8972000000-90955803b42b2ddaff892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 20V, Negative-QTOFsplash10-0a4l-6940000315-aa1d39c380a78d3e1d372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 40V, Negative-QTOFsplash10-052f-9310000001-5bea4ca0bd2a8885bd4e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 10V, Positive-QTOFsplash10-0udi-1690000130-d2743b0327e6c0d2cc922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 20V, Positive-QTOFsplash10-0f79-0690526400-b80d4777eaf8c579ec0f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylsoyasaponin A5 40V, Positive-QTOFsplash10-0ldi-2930021000-7c6f20e674a15482dc4d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019084
KNApSAcK IDC00054753
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14186217
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.