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Showing metabocard for Saponin D (HMDB0040468)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:00:51 UTC
Update Date2022-03-07 02:56:36 UTC
HMDB IDHMDB0040468
Secondary Accession Numbers
  • HMDB40468
Metabolite Identification
Common NameSaponin D
DescriptionSaponin D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Saponin D.
Structure
Data?1563863553
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040468 (Saponin D)


  Mrv0541 05061311512D          

 65 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0040468 (Saponin D)

HMDB0040468
     RDKit          3D
Saponin D
143151  0  0  0  0  0  0  0  0999 V2000
   -9.9350    3.5205    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9312    2.4544    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3719    1.1523    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823    2.6609    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892    1.6712    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    0.5007    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    0.6050   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    1.5677   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4274    1.4959    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    2.0914    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    2.3304    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040468 (Saponin D)


  Mrv0541 05061311512D          

 65 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040468

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3

> <INCHI_KEY>
FJESIUXDUUJRCG-UHFFFAOYSA-N

> <FORMULA>
C48H78O17

> <MOLECULAR_WEIGHT>
927.1227

> <EXACT_MASS>
926.52390107

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
100.84874320596808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7026708966666686

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.327224236494676

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.857503718775156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999997

> <JCHEM_REFRACTIVITY>
228.96390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040468 (Saponin D)

HMDB0040468
     RDKit          3D
Saponin D
143151  0  0  0  0  0  0  0  0999 V2000
   -9.9350    3.5205    1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9312    2.4544    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3719    1.1523    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823    2.6609    1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892    1.6712    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6856    0.5007    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    0.6050   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    1.5677   -1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569   -0.5777   -0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -1.1263   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -1.1561   -2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9947   -1.6135   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5773   -0.4694   -4.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -2.0688   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9154   -1.0296   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5852   -2.8849   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3218   -2.4880   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228   -2.5605   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7655   -2.8388    0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    1.2212    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.2811   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.2356   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.0729   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.3566   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.8274   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -2.3719   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -0.4739   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    0.2062   -1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -0.5469   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.2953    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327   -0.0962   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844    0.8267   -1.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    2.1252   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778    3.0673   -1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    2.9168   -3.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    2.4082    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    2.6674    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453    1.4147    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810    1.4818    2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921   -0.0017    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2315   -0.4305    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -1.5537    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714   -1.1717    1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -0.9462    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7271    0.1437   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3579   -2.2477    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377   -1.9933   -0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411   -2.8458   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749   -2.3144   -2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -2.7074   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -3.9106    0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -0.8292    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.0593    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -2.2284    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425   -0.3239    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -0.4419    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.8106    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.7651    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    2.0928    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.7425    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -0.0553    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    0.2737    2.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    1.4959    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    2.0914    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    2.3304    1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7874    4.0106    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7221    4.3408    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654    3.1884    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9068    0.5620    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5814    0.5141    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1072    1.3031    3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3922    3.6464    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962    1.2662    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4396   -0.4462    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7581    0.4199    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    2.5896   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301    1.4759   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6959    1.4792   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8266   -0.5526   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466   -2.4306   -4.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425    0.3439   -4.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4572   -0.0025   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9796   -0.8468   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7435   -2.7605   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4445   -1.3836   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6897   -3.9613   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5437   -3.2520    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -3.2097   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7275   -3.8053    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    2.1674   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -0.7455    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    1.1548   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -0.6044   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.0118   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040468 (Saponin D)

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      -3.555   0.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.555  -1.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.222  -2.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.892  -1.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.892   0.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.222   0.807   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.439  -2.271   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.773  -1.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.773   0.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.439   0.807   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.096   0.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.096   2.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.773   3.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.439   2.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.552   0.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.439   1.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.552   2.803   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.941   1.729   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.561   3.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.672   4.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.169   4.172   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.889  -2.270   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.993  -3.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.454  -3.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.892   1.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.773   1.577   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.169   5.712   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.804   5.035   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.093   3.252   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.726   4.655   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.258   4.809   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.827   5.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.866  -0.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.839   0.090   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.223  -1.499   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.557  -2.269   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.890  -1.499   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.890   0.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.556   0.811   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.222   0.041   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.888   0.810   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.555   2.351   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.223   0.812   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.888   2.350   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.221   3.121   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.221   4.661   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.887   5.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.554   4.660   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.554   3.120   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.887   6.970   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.220   5.429   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.221   2.349   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.835   6.482   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.835   8.022   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.502   8.792   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.168   8.022   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.168   6.482   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.502   5.712   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.169   8.792   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.502  10.332   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.166   8.792   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.166   5.712   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.224  -2.268   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.224  -3.808   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.554   5.431   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   25                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   26                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   33                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   12   16   21                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   17   20   27   28                                             
CONECT   22    2   35                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    9                                                            
CONECT   27   21   53                                                       
CONECT   28   21                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   16   33                                                       
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   63                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   44                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   41   49   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   65                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49   51                                                  
CONECT   49   44   48   52                                                  
CONECT   50   47                                                            
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   27   54   58                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   53   57                                                       
CONECT   59   54                                                            
CONECT   60   55                                                            
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   37   64                                                       
CONECT   64   63                                                            
CONECT   65   46                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END
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3D PDB for HMDB0040468 (Saponin D)

COMPND    HMDB0040468
HETATM    1  C1  UNL     1      -9.935   3.521   1.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.931   2.454   2.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.372   1.152   2.674  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.682   2.661   1.833  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.589   1.671   2.000  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.686   0.501   1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.862   0.605  -0.162  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.611   1.568  -1.105  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.757  -0.578  -0.855  1.00  0.00           O  
HETATM   10  C9  UNL     1      -6.928  -1.126  -1.304  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.845  -1.156  -2.712  1.00  0.00           O  
HETATM   12  C10 UNL     1      -7.995  -1.614  -3.300  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.577  -0.469  -4.137  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.073  -2.069  -2.379  1.00  0.00           C  
HETATM   15  O3  UNL     1      -9.915  -1.030  -1.959  1.00  0.00           O  
HETATM   16  C13 UNL     1      -8.585  -2.885  -1.201  1.00  0.00           C  
HETATM   17  O4  UNL     1      -9.322  -2.488  -0.086  1.00  0.00           O  
HETATM   18  C14 UNL     1      -7.123  -2.560  -0.894  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.766  -2.839   0.397  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.517   1.221   0.045  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.336   0.281  -0.086  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.737   0.236  -1.428  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.249   0.073  -1.509  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.663  -0.357  -0.155  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.729  -0.827  -0.222  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.674  -2.372  -0.225  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.497  -0.474  -1.481  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.797   0.206  -1.197  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.674  -0.547  -0.200  1.00  0.00           C  
HETATM   30  O6  UNL     1       4.728   0.295   0.041  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.933  -0.096  -0.451  1.00  0.00           C  
HETATM   32  O7  UNL     1       6.284   0.827  -1.448  1.00  0.00           O  
HETATM   33  C26 UNL     1       5.993   2.125  -1.076  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.778   3.067  -1.960  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.475   2.917  -3.293  1.00  0.00           O  
HETATM   36  C28 UNL     1       6.246   2.408   0.374  1.00  0.00           C  
HETATM   37  O9  UNL     1       5.067   2.667   1.070  1.00  0.00           O  
HETATM   38  C29 UNL     1       7.145   1.415   1.034  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.881   1.482   2.423  1.00  0.00           O  
HETATM   40  C30 UNL     1       6.992  -0.002   0.610  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.232  -0.430   0.102  1.00  0.00           O  
HETATM   42  C31 UNL     1       8.717  -1.554   0.771  1.00  0.00           C  
HETATM   43  O12 UNL     1       9.871  -1.172   1.427  1.00  0.00           O  
HETATM   44  C32 UNL     1      10.940  -0.946   0.598  1.00  0.00           C  
HETATM   45  C33 UNL     1      10.727   0.144  -0.408  1.00  0.00           C  
HETATM   46  C34 UNL     1      11.358  -2.248   0.006  1.00  0.00           C  
HETATM   47  O13 UNL     1      12.438  -1.993  -0.864  1.00  0.00           O  
HETATM   48  C35 UNL     1      10.241  -2.846  -0.770  1.00  0.00           C  
HETATM   49  O14 UNL     1      10.275  -2.314  -2.062  1.00  0.00           O  
HETATM   50  C36 UNL     1       8.888  -2.707  -0.160  1.00  0.00           C  
HETATM   51  O15 UNL     1       8.563  -3.911   0.483  1.00  0.00           O  
HETATM   52  C37 UNL     1       2.935  -0.829   1.080  1.00  0.00           C  
HETATM   53  C38 UNL     1       3.466   0.059   2.232  1.00  0.00           C  
HETATM   54  C39 UNL     1       3.095  -2.228   1.566  1.00  0.00           C  
HETATM   55  C40 UNL     1       1.543  -0.324   0.920  1.00  0.00           C  
HETATM   56  C41 UNL     1       0.682  -0.442   2.161  1.00  0.00           C  
HETATM   57  C42 UNL     1      -0.213   0.811   2.053  1.00  0.00           C  
HETATM   58  C43 UNL     1      -0.996   0.765   0.788  1.00  0.00           C  
HETATM   59  C44 UNL     1      -0.732   2.093   0.051  1.00  0.00           C  
HETATM   60  C45 UNL     1      -2.440   0.743   1.033  1.00  0.00           C  
HETATM   61  C46 UNL     1      -2.932  -0.055   2.245  1.00  0.00           C  
HETATM   62  O16 UNL     1      -4.315   0.274   2.169  1.00  0.00           O  
HETATM   63  C47 UNL     1      -4.427   1.496   1.563  1.00  0.00           C  
HETATM   64  C48 UNL     1      -3.007   2.091   1.515  1.00  0.00           C  
HETATM   65  O17 UNL     1      -5.378   2.330   1.975  1.00  0.00           O  
HETATM   66  H1  UNL     1      -9.787   4.011   0.927  1.00  0.00           H  
HETATM   67  H2  UNL     1      -9.722   4.341   2.665  1.00  0.00           H  
HETATM   68  H3  UNL     1     -10.965   3.188   2.039  1.00  0.00           H  
HETATM   69  H4  UNL     1      -9.907   0.562   1.899  1.00  0.00           H  
HETATM   70  H5  UNL     1      -8.581   0.514   3.064  1.00  0.00           H  
HETATM   71  H6  UNL     1     -10.107   1.303   3.497  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.392   3.646   1.423  1.00  0.00           H  
HETATM   73  H8  UNL     1      -6.696   1.266   3.041  1.00  0.00           H  
HETATM   74  H9  UNL     1      -6.440  -0.446   1.589  1.00  0.00           H  
HETATM   75  H10 UNL     1      -7.758   0.420   0.783  1.00  0.00           H  
HETATM   76  H11 UNL     1      -6.339   2.590  -0.760  1.00  0.00           H  
HETATM   77  H12 UNL     1      -6.230   1.476  -2.134  1.00  0.00           H  
HETATM   78  H13 UNL     1      -7.696   1.479  -1.005  1.00  0.00           H  
HETATM   79  H14 UNL     1      -7.827  -0.553  -0.995  1.00  0.00           H  
HETATM   80  H15 UNL     1      -7.747  -2.431  -4.035  1.00  0.00           H  
HETATM   81  H16 UNL     1      -7.843   0.344  -4.283  1.00  0.00           H  
HETATM   82  H17 UNL     1      -9.457  -0.003  -3.608  1.00  0.00           H  
HETATM   83  H18 UNL     1      -8.980  -0.847  -5.093  1.00  0.00           H  
HETATM   84  H19 UNL     1      -9.744  -2.761  -2.967  1.00  0.00           H  
HETATM   85  H20 UNL     1     -10.444  -1.384  -1.201  1.00  0.00           H  
HETATM   86  H21 UNL     1      -8.690  -3.961  -1.326  1.00  0.00           H  
HETATM   87  H22 UNL     1      -9.544  -3.252   0.507  1.00  0.00           H  
HETATM   88  H23 UNL     1      -6.532  -3.210  -1.602  1.00  0.00           H  
HETATM   89  H24 UNL     1      -6.727  -3.805   0.509  1.00  0.00           H  
HETATM   90  H25 UNL     1      -4.354   2.167  -0.500  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.774  -0.745   0.110  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.090   1.155  -1.989  1.00  0.00           H  
HETATM   93  H28 UNL     1      -3.174  -0.604  -2.049  1.00  0.00           H  
HETATM   94  H29 UNL     1      -0.847   1.012  -1.882  1.00  0.00           H  
HETATM   95  H30 UNL     1      -0.934  -0.737  -2.218  1.00  0.00           H  
HETATM   96  H31 UNL     1      -1.361  -1.203   0.143  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.008  -2.595  -1.115  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.133  -2.757   0.636  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.630  -2.816  -0.464  1.00  0.00           H  
HETATM  100  H35 UNL     1       1.757  -1.384  -2.102  1.00  0.00           H  
HETATM  101  H36 UNL     1       0.950   0.166  -2.184  1.00  0.00           H  
HETATM  102  H37 UNL     1       3.388   0.163  -2.162  1.00  0.00           H  
HETATM  103  H38 UNL     1       2.728   1.289  -0.982  1.00  0.00           H  
HETATM  104  H39 UNL     1       4.047  -1.452  -0.727  1.00  0.00           H  
HETATM  105  H40 UNL     1       5.904  -1.078  -0.974  1.00  0.00           H  
HETATM  106  H41 UNL     1       4.917   2.300  -1.278  1.00  0.00           H  
HETATM  107  H42 UNL     1       6.532   4.129  -1.661  1.00  0.00           H  
HETATM  108  H43 UNL     1       7.873   2.977  -1.744  1.00  0.00           H  
HETATM  109  H44 UNL     1       7.260   2.470  -3.746  1.00  0.00           H  
HETATM  110  H45 UNL     1       6.808   3.391   0.412  1.00  0.00           H  
HETATM  111  H46 UNL     1       4.967   3.576   1.390  1.00  0.00           H  
HETATM  112  H47 UNL     1       8.229   1.732   0.973  1.00  0.00           H  
HETATM  113  H48 UNL     1       6.027   1.924   2.602  1.00  0.00           H  
HETATM  114  H49 UNL     1       6.675  -0.675   1.453  1.00  0.00           H  
HETATM  115  H50 UNL     1       7.966  -1.805   1.547  1.00  0.00           H  
HETATM  116  H51 UNL     1      11.784  -0.603   1.261  1.00  0.00           H  
HETATM  117  H52 UNL     1      11.748   0.416  -0.799  1.00  0.00           H  
HETATM  118  H53 UNL     1      10.110  -0.127  -1.262  1.00  0.00           H  
HETATM  119  H54 UNL     1      10.381   1.053   0.126  1.00  0.00           H  
HETATM  120  H55 UNL     1      11.754  -2.895   0.821  1.00  0.00           H  
HETATM  121  H56 UNL     1      13.124  -1.467  -0.363  1.00  0.00           H  
HETATM  122  H57 UNL     1      10.485  -3.942  -0.904  1.00  0.00           H  
HETATM  123  H58 UNL     1      11.188  -2.072  -2.328  1.00  0.00           H  
HETATM  124  H59 UNL     1       8.144  -2.595  -0.978  1.00  0.00           H  
HETATM  125  H60 UNL     1       7.580  -3.899   0.633  1.00  0.00           H  
HETATM  126  H61 UNL     1       3.059   1.067   2.174  1.00  0.00           H  
HETATM  127  H62 UNL     1       4.546   0.098   2.148  1.00  0.00           H  
HETATM  128  H63 UNL     1       3.258  -0.454   3.215  1.00  0.00           H  
HETATM  129  H64 UNL     1       3.674  -2.788   0.772  1.00  0.00           H  
HETATM  130  H65 UNL     1       2.184  -2.739   1.868  1.00  0.00           H  
HETATM  131  H66 UNL     1       3.789  -2.314   2.459  1.00  0.00           H  
HETATM  132  H67 UNL     1       1.732   0.776   0.697  1.00  0.00           H  
HETATM  133  H68 UNL     1       1.234  -0.328   3.099  1.00  0.00           H  
HETATM  134  H69 UNL     1       0.048  -1.351   2.137  1.00  0.00           H  
HETATM  135  H70 UNL     1      -0.742   1.005   2.975  1.00  0.00           H  
HETATM  136  H71 UNL     1       0.567   1.638   2.015  1.00  0.00           H  
HETATM  137  H72 UNL     1      -1.587   2.384  -0.582  1.00  0.00           H  
HETATM  138  H73 UNL     1       0.186   2.104  -0.520  1.00  0.00           H  
HETATM  139  H74 UNL     1      -0.646   2.862   0.846  1.00  0.00           H  
HETATM  140  H75 UNL     1      -2.627   0.349   3.205  1.00  0.00           H  
HETATM  141  H76 UNL     1      -2.787  -1.139   2.114  1.00  0.00           H  
HETATM  142  H77 UNL     1      -2.630   2.344   2.493  1.00  0.00           H  
HETATM  143  H78 UNL     1      -3.028   2.858   0.758  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4    4
CONECT    3   69   70   71
CONECT    4    5   72
CONECT    5    6   65   73
CONECT    6    7   74   75
CONECT    7    8    9   20
CONECT    8   76   77   78
CONECT    9   10
CONECT   10   11   18   79
CONECT   11   12
CONECT   12   13   14   80
CONECT   13   81   82   83
CONECT   14   15   16   84
CONECT   15   85
CONECT   16   17   18   86
CONECT   17   87
CONECT   18   19   88
CONECT   19   89
CONECT   20   21   63   90
CONECT   21   22   60   91
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   58   96
CONECT   25   26   27   55
CONECT   26   97   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30   52  104
CONECT   30   31
CONECT   31   32   40  105
CONECT   32   33
CONECT   33   34   36  106
CONECT   34   35  107  108
CONECT   35  109
CONECT   36   37   38  110
CONECT   37  111
CONECT   38   39   40  112
CONECT   39  113
CONECT   40   41  114
CONECT   41   42
CONECT   42   43   50  115
CONECT   43   44
CONECT   44   45   46  116
CONECT   45  117  118  119
CONECT   46   47   48  120
CONECT   47  121
CONECT   48   49   50  122
CONECT   49  123
CONECT   50   51  124
CONECT   51  125
CONECT   52   53   54   55
CONECT   53  126  127  128
CONECT   54  129  130  131
CONECT   55   56  132
CONECT   56   57  133  134
CONECT   57   58  135  136
CONECT   58   59   60
CONECT   59  137  138  139
CONECT   60   61   64
CONECT   61   62  140  141
CONECT   62   63
CONECT   63   64   65
CONECT   64  142  143
END
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SMILES for HMDB0040468 (Saponin D)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O
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INCHI for HMDB0040468 (Saponin D)

InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Convallasaponin aHMDB
Chemical FormulaC48H78O17
Average Molecular Weight927.1227
Monoisotopic Molecular Weight926.52390107
IUPAC Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-16-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number79190-14-0
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(O)C3O)C=C(C)C)C2(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3
InChI KeyFJESIUXDUUJRCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Ketal
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • 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 Point270 - 272 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP1.6ALOGPS
logP1.7ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area255.91 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity228.96 m³·mol⁻¹ChemAxon
Polarizability100.85 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]-324.830932474
DeepCCS[M+Na]+298.7530932474
AllCCS[M+H]+296.032859911
AllCCS[M+H-H2O]+296.132859911
AllCCS[M+NH4]+295.832859911
AllCCS[M+Na]+295.832859911
AllCCS[M-H]-243.532859911
AllCCS[M+Na-2H]-250.132859911
AllCCS[M+HCOO]-257.232859911

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, 2022.6.58 minutes32390414
Predicted by Siyang on May 30, 202215.2427 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.85 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid148.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3994.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid128.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid224.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid178.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid550.2 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 Acid709.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)256.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1095.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid670.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1633.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid450.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate195.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA252.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 10V, Positive-QTOFsplash10-02ai-3210309804-61360eeaf496cdee63782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 20V, Positive-QTOFsplash10-0089-6100609300-1a45ee7b3a90059f1b172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 40V, Positive-QTOFsplash10-02n9-6400809101-f2691b92baf43279a4772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 10V, Negative-QTOFsplash10-02w9-9210013313-d6eb2c985f4addc6e75c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 20V, Negative-QTOFsplash10-03xs-0800329511-0c2cd0f611af39485db72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 40V, Negative-QTOFsplash10-03xr-4910106110-bbc03a91c098ebf9ea7b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 10V, Negative-QTOFsplash10-004i-0100000229-db170fb37cb409e2a0452021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 20V, Negative-QTOFsplash10-0095-9600000382-5097ab2fabcb30a9fc832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 40V, Negative-QTOFsplash10-0adr-9100002810-199e6f6d4b538231e4822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 10V, Positive-QTOFsplash10-03fs-0000101904-4a30010c1f5b4598b9872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 20V, Positive-QTOFsplash10-00li-0200409502-f7b7d63f2faa8f0367742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saponin D 40V, Positive-QTOFsplash10-052b-9300203011-c813ac13b43db87e7e642021-09-22Wishart 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 IDFDB020222
KNApSAcK IDC00010884
Chemspider ID9963072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752825
PDB IDNot Available
ChEBI ID172857
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.