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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:25:28 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036297

Secondary Accession Numbers

HMDB36297

Metabolite Identification

Common Name

Schidigerasaponin E1

Description

Schidigerasaponin E1 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. Schidigerasaponin E1 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241209442D          

 62 70  0  0  0  0            999 V2000
   -1.3783   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2367    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8102   -1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0957   -0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    2.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    2.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6687    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9541    2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5909    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
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 51 52  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 59  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0036297
     RDKit          3D
Schidigerasaponin E1
132140  0  0  0  0  0  0  0  0999 V2000
   11.7951    1.7217    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    1.6375    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    1.3697    2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    0.2098    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   -0.1395    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269   -0.3531    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.6796    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.3853    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433   -1.5325   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -2.1386   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -0.9555   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -1.1465   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -2.5465   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -2.6838   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -1.6718   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -2.0729   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -0.8788   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.5037   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328   -1.2747   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.4089   -2.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289   -3.2851   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246   -3.6346   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8715   -2.5625   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -2.8351    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -3.7164    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -1.4406    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -0.9707    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692   -0.8637    2.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    0.4265    2.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4429    0.6399    3.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993   -0.5952    4.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8048   -0.3336    5.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6860   -1.3401    4.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -0.4475    5.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -1.7841    3.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -1.8075    4.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.5401   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4594    0.1579   -1.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    1.5189   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9992    4.1617   -4.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3131    4.1510   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5830    1.0088   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.0017   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    2.0285   -1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -0.1887   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057   -1.0401   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111   -0.1189   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    0.7725    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    1.5592    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5398    1.8897    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0642    0.7524    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686    2.5553    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1780    2.7036    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7804    2.2553    3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    1.1987    3.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.2595    3.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0477   -0.6860    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4291    0.2408    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    1.2563   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715   -2.1560   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -2.5922    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -2.9286   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.3731    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.7940    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199   -3.2516   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -3.0127    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -2.8247   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -3.6942   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -1.5572   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.7008   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -2.6559   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -0.3524   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556   -0.6069   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -4.2837   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4524   -4.4868   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -4.0473   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5918   -2.6685   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -2.8968    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248   -3.4346    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879   -1.5719    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0205   -1.1645    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945    0.9631    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209442D          

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M  END
> <DATABASE_ID>
HMDB0036297

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3

> <INCHI_KEY>
AADIIQJBIMAADJ-UHFFFAOYSA-N

> <FORMULA>
C44H70O18

> <MOLECULAR_WEIGHT>
887.0158

> <EXACT_MASS>
886.456215436

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
94.59142335231442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.016570420999996616

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390489920643184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894560954180845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810909910944696

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
211.38650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036297
     RDKit          3D
Schidigerasaponin E1
132140  0  0  0  0  0  0  0  0999 V2000
   11.7951    1.7217    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    1.6375    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    1.3697    2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    0.2098    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   -0.1395    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269   -0.3531    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.6796    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.3853    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7542   -2.1386   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801   -0.9555   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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   40  O   UNK     0      -6.580   0.007   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.912  -1.529   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.142  -0.205   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.603  -0.205   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.834   1.126   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.603   2.457   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.142   2.457   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.912   1.126   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.834   3.791   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.912   3.791   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.451   1.126   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.914   0.777   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.914   2.321   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.248   3.078   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.582   2.321   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.582   0.777   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.248   0.007   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.915   3.078   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.248   4.617   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.580   3.078   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.705   1.126   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.103   2.614   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      11.915   3.550   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   29                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   27                                             
CONECT   13   12   14   28                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   17   19   26                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   62                                                  
CONECT   24   23   25                                                       
CONECT   25   19   24                                                       
CONECT   26   20                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   31   35                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33   51                                                       
CONECT   41   32   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   60                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47   49                                                  
CONECT   47   42   46   50                                                  
CONECT   48   45                                                            
CONECT   49   46                                                            
CONECT   50   47                                                            
CONECT   51   40   52   56                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   51   55                                                       
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   44   61                                                       
CONECT   61   60                                                            
CONECT   62   23                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

COMPND    HMDB0036297
HETATM    1  C1  UNL     1      11.795   1.722   2.374  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.371   1.638   1.797  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.438   1.370   2.920  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.489   0.210   2.681  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.291  -0.139   1.261  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.527  -0.353   0.695  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.400   0.680   0.681  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.637  -1.385   1.241  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.143  -1.532  -0.042  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.754  -2.139  -0.064  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.880  -0.956  -0.299  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.479  -1.147  -0.630  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.995  -2.546  -0.887  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.024  -2.684  -2.020  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.963  -1.672  -2.151  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.333  -2.073  -1.534  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.254  -0.879  -1.232  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.410  -1.504  -0.730  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.533  -1.275  -1.476  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.073  -2.409  -2.077  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.629  -3.285  -1.169  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.025  -3.635  -1.635  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.871  -2.563  -1.740  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.615  -2.835   0.247  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.488  -3.716   0.936  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.206  -1.441   0.378  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.957  -0.971   1.684  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.069  -0.864   2.473  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.262   0.427   2.971  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.443   0.640   3.618  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.899  -0.595   4.330  1.00  0.00           C  
HETATM   32  O9  UNL     1      -8.805  -0.334   5.343  1.00  0.00           O  
HETATM   33  C24 UNL     1      -6.686  -1.340   4.841  1.00  0.00           C  
HETATM   34  O10 UNL     1      -5.939  -0.447   5.605  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.808  -1.784   3.683  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.474  -1.807   4.038  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.575  -0.540  -0.652  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.459   0.158  -1.440  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.445   1.519  -1.357  1.00  0.00           C  
HETATM   40  O13 UNL     1      -5.138   2.132  -2.585  1.00  0.00           O  
HETATM   41  C28 UNL     1      -4.998   3.487  -2.290  1.00  0.00           C  
HETATM   42  C29 UNL     1      -4.293   4.255  -3.377  1.00  0.00           C  
HETATM   43  O14 UNL     1      -4.999   4.162  -4.556  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.313   4.151  -2.016  1.00  0.00           C  
HETATM   45  O15 UNL     1      -6.075   5.501  -1.767  1.00  0.00           O  
HETATM   46  C31 UNL     1      -6.981   3.465  -0.872  1.00  0.00           C  
HETATM   47  O16 UNL     1      -6.591   3.921   0.377  1.00  0.00           O  
HETATM   48  C32 UNL     1      -6.838   1.987  -1.014  1.00  0.00           C  
HETATM   49  O17 UNL     1      -7.214   1.323   0.170  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.616   0.064  -0.272  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.889  -0.196  -0.260  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.421  -0.271  -1.689  1.00  0.00           C  
HETATM   53  C36 UNL     1       0.804   0.745  -2.586  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.918  -0.303  -1.759  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.583   1.009  -1.939  1.00  0.00           C  
HETATM   56  C39 UNL     1       5.045   1.002  -1.724  1.00  0.00           C  
HETATM   57  O18 UNL     1       5.671   2.028  -1.914  1.00  0.00           O  
HETATM   58  C40 UNL     1       5.725  -0.189  -1.301  1.00  0.00           C  
HETATM   59  C41 UNL     1       5.906  -1.040  -2.578  1.00  0.00           C  
HETATM   60  C42 UNL     1       7.011  -0.119  -0.635  1.00  0.00           C  
HETATM   61  C43 UNL     1       7.400   0.773   0.433  1.00  0.00           C  
HETATM   62  C44 UNL     1       6.461   1.559   1.234  1.00  0.00           C  
HETATM   63  H1  UNL     1      12.540   1.890   1.591  1.00  0.00           H  
HETATM   64  H2  UNL     1      12.064   0.752   2.863  1.00  0.00           H  
HETATM   65  H3  UNL     1      11.869   2.555   3.100  1.00  0.00           H  
HETATM   66  H4  UNL     1      10.178   2.704   1.466  1.00  0.00           H  
HETATM   67  H5  UNL     1       8.780   2.255   3.170  1.00  0.00           H  
HETATM   68  H6  UNL     1       9.996   1.199   3.889  1.00  0.00           H  
HETATM   69  H7  UNL     1       7.596   0.260   3.318  1.00  0.00           H  
HETATM   70  H8  UNL     1       9.048  -0.686   3.107  1.00  0.00           H  
HETATM   71  H9  UNL     1      11.429   0.241   0.513  1.00  0.00           H  
HETATM   72  H10 UNL     1      10.227   1.256  -0.278  1.00  0.00           H  
HETATM   73  H11 UNL     1       7.872  -2.156  -0.588  1.00  0.00           H  
HETATM   74  H12 UNL     1       5.547  -2.592   0.949  1.00  0.00           H  
HETATM   75  H13 UNL     1       5.771  -2.929  -0.793  1.00  0.00           H  
HETATM   76  H14 UNL     1       5.001  -0.373   0.667  1.00  0.00           H  
HETATM   77  H15 UNL     1       2.873  -0.794   0.265  1.00  0.00           H  
HETATM   78  H16 UNL     1       3.820  -3.252  -1.119  1.00  0.00           H  
HETATM   79  H17 UNL     1       2.518  -3.013   0.027  1.00  0.00           H  
HETATM   80  H18 UNL     1       2.612  -2.825  -2.974  1.00  0.00           H  
HETATM   81  H19 UNL     1       1.533  -3.694  -1.892  1.00  0.00           H  
HETATM   82  H20 UNL     1       0.768  -1.557  -3.260  1.00  0.00           H  
HETATM   83  H21 UNL     1      -0.927  -2.701  -2.265  1.00  0.00           H  
HETATM   84  H22 UNL     1      -0.267  -2.656  -0.613  1.00  0.00           H  
HETATM   85  H23 UNL     1      -1.574  -0.352  -2.128  1.00  0.00           H  
HETATM   86  H24 UNL     1      -3.256  -0.607  -2.315  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.086  -4.284  -1.176  1.00  0.00           H  
HETATM   88  H26 UNL     1      -6.452  -4.487  -1.058  1.00  0.00           H  
HETATM   89  H27 UNL     1      -5.892  -4.047  -2.678  1.00  0.00           H  
HETATM   90  H28 UNL     1      -7.592  -2.669  -2.383  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.608  -2.897   0.692  1.00  0.00           H  
HETATM   92  H30 UNL     1      -6.425  -3.435   0.860  1.00  0.00           H  
HETATM   93  H31 UNL     1      -6.288  -1.572   0.295  1.00  0.00           H  
HETATM   94  H32 UNL     1      -7.020  -1.164   2.028  1.00  0.00           H  
HETATM   95  H33 UNL     1      -8.194   0.963   2.836  1.00  0.00           H  
HETATM   96  H34 UNL     1      -7.390   1.525   4.297  1.00  0.00           H  
HETATM   97  H35 UNL     1      -8.371  -1.270   3.567  1.00  0.00           H  
HETATM   98  H36 UNL     1      -9.289  -1.199   5.523  1.00  0.00           H  
HETATM   99  H37 UNL     1      -6.926  -2.207   5.465  1.00  0.00           H  
HETATM  100  H38 UNL     1      -6.445  -0.167   6.403  1.00  0.00           H  
HETATM  101  H39 UNL     1      -6.126  -2.790   3.401  1.00  0.00           H  
HETATM  102  H40 UNL     1      -4.326  -1.018   4.631  1.00  0.00           H  
HETATM  103  H41 UNL     1      -4.007   0.237  -0.077  1.00  0.00           H  
HETATM  104  H42 UNL     1      -4.747   1.949  -0.635  1.00  0.00           H  
HETATM  105  H43 UNL     1      -4.417   3.526  -1.332  1.00  0.00           H  
HETATM  106  H44 UNL     1      -4.312   5.333  -3.080  1.00  0.00           H  
HETATM  107  H45 UNL     1      -3.238   3.949  -3.447  1.00  0.00           H  
HETATM  108  H46 UNL     1      -5.527   3.331  -4.540  1.00  0.00           H  
HETATM  109  H47 UNL     1      -6.982   4.056  -2.913  1.00  0.00           H  
HETATM  110  H48 UNL     1      -5.248   5.649  -1.267  1.00  0.00           H  
HETATM  111  H49 UNL     1      -8.076   3.687  -0.962  1.00  0.00           H  
HETATM  112  H50 UNL     1      -6.279   4.842   0.316  1.00  0.00           H  
HETATM  113  H51 UNL     1      -7.576   1.637  -1.783  1.00  0.00           H  
HETATM  114  H52 UNL     1      -7.452   2.015   0.846  1.00  0.00           H  
HETATM  115  H53 UNL     1      -1.004  -0.236   0.751  1.00  0.00           H  
HETATM  116  H54 UNL     1      -0.883   1.112  -0.355  1.00  0.00           H  
HETATM  117  H55 UNL     1       1.366   0.570   0.346  1.00  0.00           H  
HETATM  118  H56 UNL     1       0.929  -1.229   0.209  1.00  0.00           H  
HETATM  119  H57 UNL     1       0.317   0.231  -3.471  1.00  0.00           H  
HETATM  120  H58 UNL     1       1.506   1.452  -3.072  1.00  0.00           H  
HETATM  121  H59 UNL     1       0.050   1.408  -2.117  1.00  0.00           H  
HETATM  122  H60 UNL     1       3.161  -0.898  -2.695  1.00  0.00           H  
HETATM  123  H61 UNL     1       3.483   1.306  -3.034  1.00  0.00           H  
HETATM  124  H62 UNL     1       3.146   1.811  -1.310  1.00  0.00           H  
HETATM  125  H63 UNL     1       5.306  -1.963  -2.526  1.00  0.00           H  
HETATM  126  H64 UNL     1       6.961  -1.368  -2.696  1.00  0.00           H  
HETATM  127  H65 UNL     1       5.641  -0.504  -3.487  1.00  0.00           H  
HETATM  128  H66 UNL     1       7.807  -0.100  -1.450  1.00  0.00           H  
HETATM  129  H67 UNL     1       8.146   1.525   0.013  1.00  0.00           H  
HETATM  130  H68 UNL     1       5.548   1.935   0.792  1.00  0.00           H  
HETATM  131  H69 UNL     1       6.963   2.501   1.630  1.00  0.00           H  
HETATM  132  H70 UNL     1       6.126   1.073   2.201  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    7   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    8   61
CONECT    6    7
CONECT    7   71   72
CONECT    8    9
CONECT    9   10   60   73
CONECT   10   11   74   75
CONECT   11   12   58   76
CONECT   12   13   54   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   52   82
CONECT   16   17   83   84
CONECT   17   18   50   85
CONECT   18   19
CONECT   19   20   37   86
CONECT   20   21
CONECT   21   22   24   87
CONECT   22   23   88   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   37   93
CONECT   27   28
CONECT   28   29   35   94
CONECT   29   30
CONECT   30   31   95   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   35   99
CONECT   34  100
CONECT   35   36  101
CONECT   36  102
CONECT   37   38  103
CONECT   38   39
CONECT   39   40   48  104
CONECT   40   41
CONECT   41   42   44  105
CONECT   42   43  106  107
CONECT   43  108
CONECT   44   45   46  109
CONECT   45  110
CONECT   46   47   48  111
CONECT   47  112
CONECT   48   49  113
CONECT   49  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53   54
CONECT   53  119  120  121
CONECT   54   55  122
CONECT   55   56  123  124
CONECT   56   57   57   58
CONECT   58   59   60
CONECT   59  125  126  127
CONECT   60   61  128
CONECT   61   62  129
CONECT   62  130  131  132
END

HMDB0036297
     RDKit          3D
Schidigerasaponin E1
132140  0  0  0  0  0  0  0  0999 V2000
   11.7951    1.7217    2.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    1.6375    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    1.3697    2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    0.2098    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   -0.1395    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269   -0.3531    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.6796    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -1.3853    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433   -1.5325   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₈

Average Molecular Weight

887.0158

Monoisotopic Molecular Weight

886.456215436

IUPAC Name

16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

Traditional Name

CAS Registry Number

266998-23-6

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3

InChI Key

AADIIQJBIMAADJ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036297)

Biofluid or Excreta

Urine (HMDB: HMDB0036297)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036297)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036297)

Source

Endogenous

Endogenous (HMDB: HMDB0036297)

Animal

Animal (HMDB: HMDB0036297)

Exogenous

Food

Food (HMDB: HMDB0036297)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036297)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036297)

Cellular process

Cell signaling (HMDB: HMDB0036297)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036297)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036297)

Nutrient

Nutrient (HMDB: HMDB0036297)

Molecular messenger

Signaling molecule (HMDB: HMDB0036297)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036297)

Emulsifier (HMDB: HMDB0036297)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-0.017	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.39 m³·mol⁻¹	ChemAxon
Polarizability	94.59 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	319.323	30932474
DeepCCS	[M+Na]+	293.575	30932474
AllCCS	[M+H]+	277.4	32859911
AllCCS	[M+H-H2O]+	277.7	32859911
AllCCS	[M+NH4]+	277.0	32859911
AllCCS	[M+Na]+	276.9	32859911
AllCCS	[M-H]-	258.6	32859911
AllCCS	[M+Na-2H]-	264.4	32859911
AllCCS	[M+HCOO]-	270.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schidigerasaponin E1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4244.7	Standard polar	33892256
Schidigerasaponin E1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	5557.7	Standard non polar	33892256
Schidigerasaponin E1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	6671.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 10V, Positive-QTOF	splash10-0cei-3100620940-860398ccb78d5d01adf2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 20V, Positive-QTOF	splash10-0543-2222981700-95777e5802476c0127e4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 40V, Positive-QTOF	splash10-00l6-9203780300-4d87db7a0ab0ef6cadfb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 10V, Negative-QTOF	splash10-0170-7600601980-6ada3989ea969f56e99b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 20V, Negative-QTOF	splash10-004i-1900721520-74f36b72c94d0d5920b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 40V, Negative-QTOF	splash10-004i-7900510000-3dff46c4f35501e088fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 10V, Positive-QTOF	splash10-00kr-0000000290-1aa4bc6b228b8c671568	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 20V, Positive-QTOF	splash10-05n0-0400310790-3f02c5d485d3abf1749b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 40V, Positive-QTOF	splash10-0771-9114013850-eba1830089ee035ef57c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 10V, Negative-QTOF	splash10-000i-0000000190-c823e085f5050bb6b209	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 20V, Negative-QTOF	splash10-06tr-6100200490-dc4c0d9c5fa0bf77cae5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin E1 40V, Negative-QTOF	splash10-054o-9000071630-11535b7d30ce58e5c26e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015164

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73798945

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Schidigerasaponin E1 (HMDB0036297)

MOL for HMDB0036297 (Schidigerasaponin E1)

3D MOL for HMDB0036297 (Schidigerasaponin E1)

3D SDF for HMDB0036297 (Schidigerasaponin E1)

3D-SDF for HMDB0036297 (Schidigerasaponin E1)

PDB for HMDB0036297 (Schidigerasaponin E1)

3D PDB for HMDB0036297 (Schidigerasaponin E1)

SMILES for HMDB0036297 (Schidigerasaponin E1)

INCHI for HMDB0036297 (Schidigerasaponin E1)

Structure for HMDB0036297 (Schidigerasaponin E1)

3D Structure for HMDB0036297 (Schidigerasaponin E1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra