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Showing metabocard for Asparagoside E (HMDB0031838)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:48 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031838
Secondary Accession Numbers
  • HMDB31838
Metabolite Identification
Common NameAsparagoside E
DescriptionAsparagoside E 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 Asparagoside E.
Structure
Data?1563862178
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031838 (Asparagoside E)


  Mrv0541 05061306102D          

 64 71  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9162    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1642   -3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0  0  0  0
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 64 26  1  0  0  0  0
 64 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031838 (Asparagoside E)

HMDB0031838
     RDKit          3D
Asparagoside E
140147  0  0  0  0  0  0  0  0999 V2000
    7.9350    2.4350    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6140    1.1808    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -0.0970    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499   -0.6697    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.1669    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.0549    3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.3226    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.8567    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.6017    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.4840    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5862   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.7751   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.4047   -2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.4680   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.0880   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    0.5971   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956   -0.1721   -1.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293    0.5434   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4721    0.2530   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864    0.9382   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2235    0.9117   -3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4501   -0.3469   -4.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958    0.3144   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5966   -0.5150   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9756   -0.4339   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682   -0.3722    0.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3087   -1.6190    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7084   -1.6202    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8507   -1.5199    2.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0399   -0.0798    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.7689    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9836   -0.8125    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    0.6802   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.4695    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    1.7147    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4267    1.4533   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    0.3510    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1038    1.4102    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665    0.3577    0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    0.1470   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288    0.5636   -1.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945   -0.3470   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4664    0.2398   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856   -0.7255    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -1.4868   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7110   -2.6449   -0.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290   -1.6855   -2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669   -3.0523   -2.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7838   -1.2811   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9451   -2.1740   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438    2.8059    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    3.2787    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549    2.3735    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5200    1.1163   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3419    0.0436    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766   -0.9061    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -0.8805   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9531   -1.7769    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -0.1813    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.6102    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -2.4941    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.7192   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.4885    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9210   -0.1575   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1892    0.5592   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.5533   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.6952   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.9039   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    1.6402   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5636    1.6215   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145    2.0217   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1473    1.5488   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5066    1.4214   -4.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3680   -0.3825   -5.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2682    1.1497   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7679   -1.4512   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6885    1.5216    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5736    1.9573   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    2.2830   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64140  1  0
M  END
Download

3D SDF for HMDB0031838 (Asparagoside E)


  Mrv0541 05061306102D          

 64 71  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7785   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2414   -2.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031838

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3

> <INCHI_KEY>
STAKUOVRJNVEFG-UHFFFAOYSA-N

> <FORMULA>
C45H76O19

> <MOLECULAR_WEIGHT>
921.0735

> <EXACT_MASS>
920.49808025

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
100.34332620774606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.1413255739999955

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.960938503710148

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507893881377834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006

> <JCHEM_REFRACTIVITY>
220.16590000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031838 (Asparagoside E)

HMDB0031838
     RDKit          3D
Asparagoside E
140147  0  0  0  0  0  0  0  0999 V2000
    7.9350    2.4350    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6140    1.1808    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1664   -0.0970    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499   -0.6697    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -0.1669    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.0549    3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -1.3226    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.8567    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -1.6017    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.4840    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5862   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.7751   -1.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4721    0.2530   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6864    0.9382   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2235    0.9117   -3.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4501   -0.3469   -4.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958    0.3144   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5966   -0.5150   -2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3087   -1.6190    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6656   -0.3113    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7508   -0.4169   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5134    1.0990    2.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1958   -1.2322    3.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0082   -2.2210    3.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031838 (Asparagoside E)

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       0.148  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   2.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.148   1.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.412   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.472  -2.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.942  -2.788   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.495  -0.181   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.209   0.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.617   1.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.678   0.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.086   1.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.824  -0.959   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.915  -1.886   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.642  -2.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.152   3.706   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.244   1.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.771  -6.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.172  -0.166   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.157  -0.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.312   0.828   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.385  -1.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.827  -0.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.323  -1.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.235  -0.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.793  -1.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.313  -1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.160   2.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.862  -0.083   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.683  -4.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.642   0.050   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.498   1.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.393  -0.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.213  -5.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.507  -0.136   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.011  -1.663   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.178  -0.914   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.099  -2.904   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.507  -2.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.125  -3.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.840  -0.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.568  -2.734   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.976  -2.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.766  -0.306   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.174   0.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.162  -0.196   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.481   4.484   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.156   2.568   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.240  -5.948   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.828   2.181   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.305   0.988   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.832  -6.457   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.845  -0.899   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.542  -1.833   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.187  -2.454   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.717  -4.314   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.419  -1.154   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.264   1.055   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.510  -0.929   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.358  -0.815   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.831   1.389   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.950  -1.324   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.064  -3.466   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.656  -3.975   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.781  -1.607   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    6   21                                                       
CONECT    6    5   23                                                       
CONECT    7   12   19                                                       
CONECT    8   10   22                                                       
CONECT    9   11   24                                                       
CONECT   10    8   43                                                       
CONECT   11    9   44                                                       
CONECT   12    7   45                                                       
CONECT   13   21   22                                                       
CONECT   14   25   26                                                       
CONECT   15   27   46                                                       
CONECT   16   28   47                                                       
CONECT   17   29   48                                                       
CONECT   18   19   58                                                       
CONECT   19    1    7   18                                                  
CONECT   20    2   30   45                                                  
CONECT   21    5   13   43                                                  
CONECT   22    8   13   59                                                  
CONECT   23    6   24   25                                                  
CONECT   24    9   23   43                                                  
CONECT   25   14   23   44                                                  
CONECT   26   14   30   64                                                  
CONECT   27   15   31   60                                                  
CONECT   28   16   32   61                                                  
CONECT   29   17   33   62                                                  
CONECT   30   20   26   44                                                  
CONECT   31   27   34   49                                                  
CONECT   32   28   35   50                                                  
CONECT   33   29   39   51                                                  
CONECT   34   31   36   52                                                  
CONECT   35   32   37   53                                                  
CONECT   36   34   40   54                                                  
CONECT   37   35   41   55                                                  
CONECT   38   39   42   56                                                  
CONECT   39   33   38   63                                                  
CONECT   40   36   58   60                                                  
CONECT   41   37   61   63                                                  
CONECT   42   38   59   62                                                  
CONECT   43    3   10   21   24                                             
CONECT   44    4   11   25   30                                             
CONECT   45   12   20   57   64                                             
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   38                                                            
CONECT   57   45                                                            
CONECT   58   18   40                                                       
CONECT   59   22   42                                                       
CONECT   60   27   40                                                       
CONECT   61   28   41                                                       
CONECT   62   29   42                                                       
CONECT   63   39   41                                                       
CONECT   64   26   45                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END
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3D PDB for HMDB0031838 (Asparagoside E)

COMPND    HMDB0031838
HETATM    1  C1  UNL     1       7.935   2.435   1.148  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.614   1.181   0.710  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.166  -0.097   1.269  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.850  -0.670   1.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.568  -0.167   1.643  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.712  -0.055   3.039  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.660  -1.323   1.548  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.472  -0.857   1.388  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.569  -1.602   0.342  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.567  -0.484   0.252  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.357  -0.586  -0.493  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.248  -0.775  -1.940  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.143  -0.405  -2.367  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.225  -0.468  -1.336  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.463   0.088  -1.981  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.528   0.597  -1.118  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.696  -0.172  -1.125  1.00  0.00           O  
HETATM   18  C15 UNL     1      -6.829   0.543  -1.364  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.472   0.253  -2.575  1.00  0.00           O  
HETATM   20  C16 UNL     1      -8.686   0.938  -2.594  1.00  0.00           C  
HETATM   21  C17 UNL     1      -9.224   0.912  -3.998  1.00  0.00           C  
HETATM   22  O5  UNL     1      -9.450  -0.347  -4.499  1.00  0.00           O  
HETATM   23  C18 UNL     1      -9.696   0.314  -1.669  1.00  0.00           C  
HETATM   24  O6  UNL     1     -10.597  -0.515  -2.312  1.00  0.00           O  
HETATM   25  C19 UNL     1      -8.976  -0.434  -0.524  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.868  -0.372   0.547  1.00  0.00           O  
HETATM   27  C20 UNL     1     -10.309  -1.619   0.934  1.00  0.00           C  
HETATM   28  O8  UNL     1     -11.708  -1.620   0.696  1.00  0.00           O  
HETATM   29  C21 UNL     1     -12.191  -0.411   1.117  1.00  0.00           C  
HETATM   30  C22 UNL     1     -13.666  -0.311   0.714  1.00  0.00           C  
HETATM   31  O9  UNL     1     -13.751  -0.417  -0.669  1.00  0.00           O  
HETATM   32  C23 UNL     1     -12.029  -0.177   2.597  1.00  0.00           C  
HETATM   33  O10 UNL     1     -11.513   1.099   2.795  1.00  0.00           O  
HETATM   34  C24 UNL     1     -11.196  -1.232   3.265  1.00  0.00           C  
HETATM   35  O11 UNL     1     -12.008  -2.221   3.830  1.00  0.00           O  
HETATM   36  C25 UNL     1     -10.134  -1.825   2.402  1.00  0.00           C  
HETATM   37  O12 UNL     1      -8.851  -1.520   2.861  1.00  0.00           O  
HETATM   38  C26 UNL     1      -7.765   0.400  -0.182  1.00  0.00           C  
HETATM   39  O13 UNL     1      -7.040  -0.080   0.892  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.156   0.769   0.342  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.754   1.327   0.337  1.00  0.00           C  
HETATM   42  C29 UNL     1      -1.874   0.150  -0.003  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.984  -0.812   1.151  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.451   0.680  -0.197  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.019   1.470   0.949  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.524   1.715   1.042  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.341   0.835   0.182  1.00  0.00           C  
HETATM   48  C35 UNL     1       2.427   1.453  -1.186  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.661   0.351   0.481  1.00  0.00           C  
HETATM   50  C37 UNL     1       4.845   0.956   0.998  1.00  0.00           C  
HETATM   51  C38 UNL     1       4.744   2.083   1.969  1.00  0.00           C  
HETATM   52  C39 UNL     1      10.104   1.410   0.989  1.00  0.00           C  
HETATM   53  O14 UNL     1      10.867   0.358   0.625  1.00  0.00           O  
HETATM   54  C40 UNL     1      10.894   0.147  -0.726  1.00  0.00           C  
HETATM   55  O15 UNL     1      12.229   0.564  -1.106  1.00  0.00           O  
HETATM   56  C41 UNL     1      13.095  -0.347  -0.553  1.00  0.00           C  
HETATM   57  C42 UNL     1      14.466   0.240  -0.265  1.00  0.00           C  
HETATM   58  O16 UNL     1      15.286  -0.725   0.281  1.00  0.00           O  
HETATM   59  C43 UNL     1      13.225  -1.487  -1.568  1.00  0.00           C  
HETATM   60  O17 UNL     1      13.711  -2.645  -0.976  1.00  0.00           O  
HETATM   61  C44 UNL     1      11.829  -1.685  -2.140  1.00  0.00           C  
HETATM   62  O18 UNL     1      11.667  -3.052  -2.357  1.00  0.00           O  
HETATM   63  C45 UNL     1      10.784  -1.281  -1.096  1.00  0.00           C  
HETATM   64  O19 UNL     1      10.945  -2.174  -0.031  1.00  0.00           O  
HETATM   65  H1  UNL     1       7.244   2.806   0.374  1.00  0.00           H  
HETATM   66  H2  UNL     1       8.712   3.279   1.207  1.00  0.00           H  
HETATM   67  H3  UNL     1       7.555   2.373   2.165  1.00  0.00           H  
HETATM   68  H4  UNL     1       8.520   1.116  -0.416  1.00  0.00           H  
HETATM   69  H5  UNL     1       8.342   0.044   2.436  1.00  0.00           H  
HETATM   70  H6  UNL     1       8.977  -0.906   1.125  1.00  0.00           H  
HETATM   71  H7  UNL     1       6.696  -0.880  -0.036  1.00  0.00           H  
HETATM   72  H8  UNL     1       6.953  -1.777   1.507  1.00  0.00           H  
HETATM   73  H9  UNL     1       4.891  -0.181   3.530  1.00  0.00           H  
HETATM   74  H10 UNL     1       2.837  -0.610   2.262  1.00  0.00           H  
HETATM   75  H11 UNL     1       2.130  -2.494   0.764  1.00  0.00           H  
HETATM   76  H12 UNL     1       3.182  -1.719  -0.551  1.00  0.00           H  
HETATM   77  H13 UNL     1       1.207  -0.488   1.354  1.00  0.00           H  
HETATM   78  H14 UNL     1      -0.176  -1.510  -0.086  1.00  0.00           H  
HETATM   79  H15 UNL     1       0.921  -0.157  -2.566  1.00  0.00           H  
HETATM   80  H16 UNL     1       0.510  -1.831  -2.213  1.00  0.00           H  
HETATM   81  H17 UNL     1      -1.427  -1.168  -3.152  1.00  0.00           H  
HETATM   82  H18 UNL     1      -1.189   0.559  -2.919  1.00  0.00           H  
HETATM   83  H19 UNL     1      -2.418  -1.553  -1.124  1.00  0.00           H  
HETATM   84  H20 UNL     1      -3.889  -0.695  -2.661  1.00  0.00           H  
HETATM   85  H21 UNL     1      -3.144   0.904  -2.699  1.00  0.00           H  
HETATM   86  H22 UNL     1      -4.866   1.640  -1.404  1.00  0.00           H  
HETATM   87  H23 UNL     1      -6.564   1.622  -1.453  1.00  0.00           H  
HETATM   88  H24 UNL     1      -8.515   2.022  -2.331  1.00  0.00           H  
HETATM   89  H25 UNL     1     -10.147   1.549  -4.070  1.00  0.00           H  
HETATM   90  H26 UNL     1      -8.507   1.421  -4.709  1.00  0.00           H  
HETATM   91  H27 UNL     1      -9.368  -0.382  -5.491  1.00  0.00           H  
HETATM   92  H28 UNL     1     -10.268   1.150  -1.214  1.00  0.00           H  
HETATM   93  H29 UNL     1     -11.493  -0.107  -2.434  1.00  0.00           H  
HETATM   94  H30 UNL     1      -8.768  -1.451  -0.847  1.00  0.00           H  
HETATM   95  H31 UNL     1      -9.839  -2.441   0.344  1.00  0.00           H  
HETATM   96  H32 UNL     1     -11.678   0.390   0.547  1.00  0.00           H  
HETATM   97  H33 UNL     1     -14.287  -1.078   1.198  1.00  0.00           H  
HETATM   98  H34 UNL     1     -13.980   0.727   1.025  1.00  0.00           H  
HETATM   99  H35 UNL     1     -13.802   0.487  -1.044  1.00  0.00           H  
HETATM  100  H36 UNL     1     -13.039  -0.203   3.049  1.00  0.00           H  
HETATM  101  H37 UNL     1     -12.076   1.580   3.449  1.00  0.00           H  
HETATM  102  H38 UNL     1     -10.685  -0.739   4.133  1.00  0.00           H  
HETATM  103  H39 UNL     1     -11.897  -3.043   3.298  1.00  0.00           H  
HETATM  104  H40 UNL     1     -10.206  -2.951   2.550  1.00  0.00           H  
HETATM  105  H41 UNL     1      -8.198  -2.230   2.645  1.00  0.00           H  
HETATM  106  H42 UNL     1      -8.164   1.409   0.110  1.00  0.00           H  
HETATM  107  H43 UNL     1      -7.228   0.445   1.688  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.288  -0.184   0.839  1.00  0.00           H  
HETATM  109  H45 UNL     1      -4.810   1.510   0.830  1.00  0.00           H  
HETATM  110  H46 UNL     1      -2.716   2.144  -0.403  1.00  0.00           H  
HETATM  111  H47 UNL     1      -2.521   1.650   1.368  1.00  0.00           H  
HETATM  112  H48 UNL     1      -1.055  -1.059   1.660  1.00  0.00           H  
HETATM  113  H49 UNL     1      -2.658  -0.422   1.978  1.00  0.00           H  
HETATM  114  H50 UNL     1      -2.386  -1.771   0.742  1.00  0.00           H  
HETATM  115  H51 UNL     1      -0.611   1.301  -1.133  1.00  0.00           H  
HETATM  116  H52 UNL     1      -0.390   1.011   1.882  1.00  0.00           H  
HETATM  117  H53 UNL     1      -0.470   2.469   0.891  1.00  0.00           H  
HETATM  118  H54 UNL     1       1.689   1.522   2.147  1.00  0.00           H  
HETATM  119  H55 UNL     1       1.743   2.788   0.895  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.987   0.781  -1.905  1.00  0.00           H  
HETATM  121  H57 UNL     1       1.574   1.957  -1.579  1.00  0.00           H  
HETATM  122  H58 UNL     1       3.195   2.283  -1.042  1.00  0.00           H  
HETATM  123  H59 UNL     1       4.019  -0.178  -0.477  1.00  0.00           H  
HETATM  124  H60 UNL     1       5.486   1.314   0.142  1.00  0.00           H  
HETATM  125  H61 UNL     1       5.163   2.988   1.477  1.00  0.00           H  
HETATM  126  H62 UNL     1       3.711   2.397   2.213  1.00  0.00           H  
HETATM  127  H63 UNL     1       5.360   1.951   2.891  1.00  0.00           H  
HETATM  128  H64 UNL     1      10.248   1.596   2.095  1.00  0.00           H  
HETATM  129  H65 UNL     1      10.413   2.383   0.529  1.00  0.00           H  
HETATM  130  H66 UNL     1      10.229   0.834  -1.323  1.00  0.00           H  
HETATM  131  H67 UNL     1      12.713  -0.801   0.383  1.00  0.00           H  
HETATM  132  H68 UNL     1      14.326   1.022   0.532  1.00  0.00           H  
HETATM  133  H69 UNL     1      14.885   0.770  -1.139  1.00  0.00           H  
HETATM  134  H70 UNL     1      15.838  -0.396   1.046  1.00  0.00           H  
HETATM  135  H71 UNL     1      13.881  -1.224  -2.400  1.00  0.00           H  
HETATM  136  H72 UNL     1      13.393  -2.695  -0.042  1.00  0.00           H  
HETATM  137  H73 UNL     1      11.645  -1.145  -3.065  1.00  0.00           H  
HETATM  138  H74 UNL     1      12.542  -3.480  -2.502  1.00  0.00           H  
HETATM  139  H75 UNL     1       9.800  -1.462  -1.561  1.00  0.00           H  
HETATM  140  H76 UNL     1      11.058  -3.075  -0.436  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   52   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6    7   50
CONECT    6   73
CONECT    7    8
CONECT    8    9   49   74
CONECT    9   10   75   76
CONECT   10   11   47   77
CONECT   11   12   44   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   42   83
CONECT   15   16   84   85
CONECT   16   17   40   86
CONECT   17   18
CONECT   18   19   38   87
CONECT   19   20
CONECT   20   21   23   88
CONECT   21   22   89   90
CONECT   22   91
CONECT   23   24   25   92
CONECT   24   93
CONECT   25   26   38   94
CONECT   26   27
CONECT   27   28   36   95
CONECT   28   29
CONECT   29   30   32   96
CONECT   30   31   97   98
CONECT   31   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37  104
CONECT   37  105
CONECT   38   39  106
CONECT   39  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43   44
CONECT   43  112  113  114
CONECT   44   45  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48   49
CONECT   48  120  121  122
CONECT   49   50  123
CONECT   50   51  124
CONECT   51  125  126  127
CONECT   52   53  128  129
CONECT   53   54
CONECT   54   55   63  130
CONECT   55   56
CONECT   56   57   59  131
CONECT   57   58  132  133
CONECT   58  134
CONECT   59   60   61  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64  139
CONECT   64  140
END
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SMILES for HMDB0031838 (Asparagoside E)

CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031838 (Asparagoside E)

InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H76O19
Average Molecular Weight921.0735
Monoisotopic Molecular Weight920.49808025
IUPAC Name2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number60267-25-6
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
InChI KeySTAKUOVRJNVEFG-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
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • Oxane
  • Fatty acyl
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Organic oxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • 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 Point254 - 260 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP-0.47ALOGPS
logP-1.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.37 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.17 m³·mol⁻¹ChemAxon
Polarizability100.34 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+299.1830932474
DeepCCS[M-H]-297.35530932474
DeepCCS[M-2H]-330.59630932474
DeepCCS[M+Na]+304.78630932474
AllCCS[M+H]+286.032859911
AllCCS[M+H-H2O]+286.432859911
AllCCS[M+NH4]+285.632859911
AllCCS[M+Na]+285.432859911
AllCCS[M-H]-275.032859911
AllCCS[M+Na-2H]-281.132859911
AllCCS[M+HCOO]-287.832859911

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, 2022.4.58 minutes32390414
Predicted by Siyang on May 30, 202214.883 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.41 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid266.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3326.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid180.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid238.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid464.6 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 Acid590.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)654.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1016.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid582.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1644.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate329.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA349.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water194.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 10V, Positive-QTOFsplash10-0f97-0000190705-c980b0285d5a933ae2f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 20V, Positive-QTOFsplash10-002e-0120490400-edd4a0acb66bb8be1b402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 40V, Positive-QTOFsplash10-01re-1211290211-909f4c6fec6a9beb3ed12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 10V, Negative-QTOFsplash10-0lfs-0310153729-5702051c0f8d442ff3852016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 20V, Negative-QTOFsplash10-01r2-2601191532-6a49a488b2175169ca652016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 40V, Negative-QTOFsplash10-002b-4700291110-cc09df64c776fa870d642016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 10V, Negative-QTOFsplash10-014i-0000000119-de6cea8be21a0b0cf4fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 20V, Negative-QTOFsplash10-0ar1-9100000363-cf6ecccefd84e7d80f332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 40V, Negative-QTOFsplash10-0a4i-9100000220-1acd22713a17472b1ba32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 10V, Positive-QTOFsplash10-00di-0000010519-3e39a174a6cf934f23f12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 20V, Positive-QTOFsplash10-006t-1205190303-ec8a232e011c13df54902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside E 40V, Positive-QTOFsplash10-0002-9100152630-a1265422aad7b40ea6e72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008519
KNApSAcK IDC00029745
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751196
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1828241
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.