Hmdb loader

Showing metabocard for Asparagoside B (HMDB0029315)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:37 UTC
Update Date2022-03-07 02:52:07 UTC
HMDB IDHMDB0029315
Secondary Accession Numbers
  • HMDB29315
Metabolite Identification
Common NameAsparagoside B
DescriptionAsparagoside B 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. Asparagoside B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1582753401
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029315 (Asparagoside B)


  Mrv0541 02241220142D          

 42 47  0  0  0  0            999 V2000
    0.4517    2.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7411    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0029315 (Asparagoside B)

HMDB0029315
     RDKit          3D
Asparagoside B
 98103  0  0  0  0  0  0  0  0999 V2000
    4.0363   -2.5102   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029315 (Asparagoside B)


  Mrv0541 02241220142D          

 42 47  0  0  0  0            999 V2000
    0.4517    2.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3468   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2032    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6878    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2799    1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -2.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029315

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3

> <INCHI_KEY>
FBJYDOQUXQMQSS-UHFFFAOYSA-N

> <FORMULA>
C33H56O9

> <MOLECULAR_WEIGHT>
596.7923

> <EXACT_MASS>
596.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
68.01667900506087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.400345717333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.347052245251763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68767978564443

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560719056741157

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
155.3393

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029315 (Asparagoside B)

HMDB0029315
     RDKit          3D
Asparagoside B
 98103  0  0  0  0  0  0  0  0999 V2000
    4.0363   -2.5102   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.7844   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.5607   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.0331   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.1225   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0047   -2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8278   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.3288    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.2695    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.3472    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.9231    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.2363    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.6810    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898    1.7925    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    2.2993    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921    1.7288    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379    2.4012    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639    0.2564    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.2831    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210    0.3434    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.2388   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.1139    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.1185   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.2325   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8720   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.0530    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.7104   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.2830   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.8504   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5020   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8358    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -0.6268    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.7490    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    1.0742    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    2.4804    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    2.7974    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    0.0699    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7812    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.6442    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.6230    2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -1.3446    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.6412    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -3.2247   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.1206   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.8243   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -2.4914   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.1638   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.1910   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.4647   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.8517   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.6274   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1290    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.7668    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0821   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.1359    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.1283   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    2.1761    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.9182    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    2.6218   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    3.7163    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5640    2.0833   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    3.4032    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003    2.1343    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    1.9499    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149    2.0281    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6435   -0.2523    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1787   -0.0574    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -1.3607    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1363    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    0.3325   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3196   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546   -0.0463   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -0.6929    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.8530   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.0937   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.7681   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.3339   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.5880    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7699    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -1.6837    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -1.6500   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -1.1910   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    1.2981   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    0.5396   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.7376   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.9253   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -2.4810   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603   -1.0594   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944    1.0398   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281    2.6151    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    3.2036    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    2.3845    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384   -0.6398    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    1.2365    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309    0.0269    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -1.3777    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.5073    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -3.2984    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
M  END
Download

PDB for HMDB0029315 (Asparagoside B)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.843   4.999   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.522   3.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.054   3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.681   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.213   1.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.117   3.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.311   1.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.311  -0.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.646   0.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.981  -0.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.981  -1.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.646  -2.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.311  -1.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.979  -2.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.644  -1.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.644  -0.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.979   0.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.979   2.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.644   3.015   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.312   2.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.151   3.777   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.313  -2.375   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.418   5.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.941   3.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.847   2.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.941   1.475   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.847   0.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.312   0.705   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.522   1.952   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.840   0.355   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.372   0.194   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.998  -1.213   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.092  -2.458   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.560  -2.298   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.528  -1.374   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.154  -2.781   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.687  -2.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.313  -4.349   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.877  -5.432   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.251  -4.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.719  -3.864   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.812  -5.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   28                                             
CONECT   21   20                                                            
CONECT   22   11                                                            
CONECT   23   24                                                            
CONECT   24    2   23   25                                                  
CONECT   25   20   24   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   16   20   27                                                  
CONECT   29    2   26                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   36   39   41                                                  
CONECT   41   33   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END
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3D PDB for HMDB0029315 (Asparagoside B)

COMPND    HMDB0029315
HETATM    1  C1  UNL     1       4.036  -2.510  -2.811  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.045  -1.784  -1.491  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.157  -0.561  -1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.756  -1.033  -1.802  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.847   0.123  -1.823  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.300   1.005  -2.831  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.694   0.828  -0.667  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.334   0.329   0.076  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.478   1.269   0.343  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.660   0.347   0.459  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.970   0.923   0.044  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.291   2.236   0.709  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.557   2.681   0.006  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.690   1.793   0.451  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.070   2.299   1.840  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.392   1.729   2.299  1.00  0.00           C  
HETATM   17  O3  UNL     1      -9.438   2.401   1.713  1.00  0.00           O  
HETATM   18  C15 UNL     1      -8.364   0.256   2.008  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.022  -0.283   1.654  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.421   0.343   0.399  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.258  -0.239  -0.752  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.032  -0.114   0.244  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.826  -1.118  -0.889  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.423  -1.233  -1.361  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.375  -0.872  -0.354  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.401  -2.053   0.650  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.024  -0.710  -0.826  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.612  -0.283  -2.141  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.175   0.850  -2.857  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.459  -1.502  -1.108  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.605  -0.836   0.087  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.957  -0.627   0.349  1.00  0.00           C  
HETATM   33  O5  UNL     1       7.160   0.749   0.410  1.00  0.00           O  
HETATM   34  C29 UNL     1       8.510   1.074   0.464  1.00  0.00           C  
HETATM   35  C30 UNL     1       8.730   2.480   0.976  1.00  0.00           C  
HETATM   36  O6  UNL     1      10.086   2.797   1.028  1.00  0.00           O  
HETATM   37  C31 UNL     1       9.305   0.070   1.267  1.00  0.00           C  
HETATM   38  O7  UNL     1      10.272   0.781   1.978  1.00  0.00           O  
HETATM   39  C32 UNL     1       8.439  -0.644   2.285  1.00  0.00           C  
HETATM   40  O8  UNL     1       9.257  -1.623   2.887  1.00  0.00           O  
HETATM   41  C33 UNL     1       7.305  -1.345   1.615  1.00  0.00           C  
HETATM   42  O9  UNL     1       7.743  -2.641   1.264  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.886  -3.225  -2.824  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.117  -3.121  -2.930  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.173  -1.824  -3.671  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.618  -2.491  -0.740  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.152  -0.164  -0.465  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.521   0.191  -2.227  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.788  -1.465  -2.835  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.530  -1.852  -1.128  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.970   1.627  -2.494  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.015  -0.129   1.036  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.235   1.767   1.329  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.587   2.082  -0.369  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.761   0.136   1.567  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.935   1.128  -1.046  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.437   2.176   1.784  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.442   2.918   0.491  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.385   2.622  -1.093  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.739   3.716   0.289  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.564   2.083  -0.196  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.244   3.403   1.704  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.300   2.134   2.592  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.448   1.950   3.405  1.00  0.00           H  
HETATM   65  H23 UNL     1      -9.715   2.028   0.857  1.00  0.00           H  
HETATM   66  H24 UNL     1      -8.644  -0.252   2.980  1.00  0.00           H  
HETATM   67  H25 UNL     1      -9.179  -0.057   1.310  1.00  0.00           H  
HETATM   68  H26 UNL     1      -7.113  -1.361   1.477  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.340  -0.136   2.509  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.079   0.332  -1.694  1.00  0.00           H  
HETATM   71  H29 UNL     1      -7.168  -1.320  -0.836  1.00  0.00           H  
HETATM   72  H30 UNL     1      -8.355  -0.046  -0.545  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.710  -0.693   1.166  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.441  -0.853  -1.791  1.00  0.00           H  
HETATM   75  H33 UNL     1      -5.235  -2.094  -0.543  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.271  -0.768  -2.365  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.256  -2.334  -1.587  1.00  0.00           H  
HETATM   78  H36 UNL     1      -3.348  -2.588   0.632  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.600  -2.770   0.303  1.00  0.00           H  
HETATM   80  H38 UNL     1      -2.067  -1.684   1.620  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.423  -1.650  -0.604  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.484  -1.191  -2.803  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.111   1.298  -2.561  1.00  0.00           H  
HETATM   84  H42 UNL     1      -1.338   0.540  -3.938  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.478   1.738  -2.996  1.00  0.00           H  
HETATM   86  H44 UNL     1       5.925  -0.925  -1.935  1.00  0.00           H  
HETATM   87  H45 UNL     1       5.991  -2.481  -1.080  1.00  0.00           H  
HETATM   88  H46 UNL     1       7.560  -1.059  -0.480  1.00  0.00           H  
HETATM   89  H47 UNL     1       8.894   1.040  -0.575  1.00  0.00           H  
HETATM   90  H48 UNL     1       8.328   2.615   2.002  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.272   3.204   0.264  1.00  0.00           H  
HETATM   92  H50 UNL     1      10.518   2.384   0.216  1.00  0.00           H  
HETATM   93  H51 UNL     1       9.838  -0.640   0.610  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.898   1.236   2.776  1.00  0.00           H  
HETATM   95  H53 UNL     1       8.131   0.027   3.101  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.525  -1.378   3.798  1.00  0.00           H  
HETATM   97  H55 UNL     1       6.430  -1.507   2.278  1.00  0.00           H  
HETATM   98  H56 UNL     1       7.528  -3.298   1.964  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   30   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    7   28
CONECT    6   51
CONECT    7    8
CONECT    8    9   27   52
CONECT    9   10   53   54
CONECT   10   11   25   55
CONECT   11   12   22   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   20   61
CONECT   15   16   62   63
CONECT   16   17   18   64
CONECT   17   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   22
CONECT   21   70   71   72
CONECT   22   23   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   27
CONECT   26   78   79   80
CONECT   27   28   81
CONECT   28   29   82
CONECT   29   83   84   85
CONECT   30   31   86   87
CONECT   31   32
CONECT   32   33   41   88
CONECT   33   34
CONECT   34   35   37   89
CONECT   35   36   90   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   41   95
CONECT   40   96
CONECT   41   42   97
CONECT   42   98
END
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SMILES for HMDB0029315 (Asparagoside B)

CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0029315 (Asparagoside B)

InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC33H56O9
Average Molecular Weight596.7923
Monoisotopic Molecular Weight596.39243339
IUPAC Name2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number60237-69-6
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3
InChI KeyFBJYDOQUXQMQSS-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
  • Furostane-skeleton
  • 22-hydroxysteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Monosaccharide
  • Tetrahydrofuran
  • Cyclic alcohol
  • Hemiacetal
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP1.99ALOGPS
logP2.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity155.34 m³·mol⁻¹ChemAxon
Polarizability68.02 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+236.57131661259
DarkChem[M-H]-226.9231661259
DeepCCS[M+H]+236.91330932474
DeepCCS[M-H]-234.55530932474
DeepCCS[M-2H]-267.43930932474
DeepCCS[M+Na]+243.00630932474
AllCCS[M+H]+241.432859911
AllCCS[M+H-H2O]+240.632859911
AllCCS[M+NH4]+242.232859911
AllCCS[M+Na]+242.432859911
AllCCS[M-H]-222.832859911
AllCCS[M+Na-2H]-226.732859911
AllCCS[M+HCOO]-231.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Asparagoside BCC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O3094.1Standard polar33892256
Asparagoside BCC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4141.8Standard non polar33892256
Asparagoside BCC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4752.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Asparagoside B,1TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4754.7Semi standard non polar33892256
Asparagoside B,1TMS,isomer #2CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4754.8Semi standard non polar33892256
Asparagoside B,1TMS,isomer #3CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4765.8Semi standard non polar33892256
Asparagoside B,1TMS,isomer #4CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4749.8Semi standard non polar33892256
Asparagoside B,1TMS,isomer #5CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4719.6Semi standard non polar33892256
Asparagoside B,1TMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4722.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4668.2Semi standard non polar33892256
Asparagoside B,2TMS,isomer #10CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4699.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #11CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4668.3Semi standard non polar33892256
Asparagoside B,2TMS,isomer #12CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4691.9Semi standard non polar33892256
Asparagoside B,2TMS,isomer #13CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4647.2Semi standard non polar33892256
Asparagoside B,2TMS,isomer #14CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4651.1Semi standard non polar33892256
Asparagoside B,2TMS,isomer #15CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4666.8Semi standard non polar33892256
Asparagoside B,2TMS,isomer #2CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4710.2Semi standard non polar33892256
Asparagoside B,2TMS,isomer #3CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4686.2Semi standard non polar33892256
Asparagoside B,2TMS,isomer #4CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4635.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #5CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4666.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4681.8Semi standard non polar33892256
Asparagoside B,2TMS,isomer #7CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4651.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #8CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4605.6Semi standard non polar33892256
Asparagoside B,2TMS,isomer #9CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4628.8Semi standard non polar33892256
Asparagoside B,3TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4592.1Semi standard non polar33892256
Asparagoside B,3TMS,isomer #10CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4584.4Semi standard non polar33892256
Asparagoside B,3TMS,isomer #11CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4572.1Semi standard non polar33892256
Asparagoside B,3TMS,isomer #12CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4531.5Semi standard non polar33892256
Asparagoside B,3TMS,isomer #13CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4559.2Semi standard non polar33892256
Asparagoside B,3TMS,isomer #14CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4495.0Semi standard non polar33892256
Asparagoside B,3TMS,isomer #15CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4506.0Semi standard non polar33892256
Asparagoside B,3TMS,isomer #16CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4519.7Semi standard non polar33892256
Asparagoside B,3TMS,isomer #17CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4613.0Semi standard non polar33892256
Asparagoside B,3TMS,isomer #18CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4606.9Semi standard non polar33892256
Asparagoside B,3TMS,isomer #19CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4619.8Semi standard non polar33892256
Asparagoside B,3TMS,isomer #2CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4541.7Semi standard non polar33892256
Asparagoside B,3TMS,isomer #20CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4610.7Semi standard non polar33892256
Asparagoside B,3TMS,isomer #3CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4492.7Semi standard non polar33892256
Asparagoside B,3TMS,isomer #4CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4526.6Semi standard non polar33892256
Asparagoside B,3TMS,isomer #5CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4636.9Semi standard non polar33892256
Asparagoside B,3TMS,isomer #6CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4593.0Semi standard non polar33892256
Asparagoside B,3TMS,isomer #7CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4629.4Semi standard non polar33892256
Asparagoside B,3TMS,isomer #8CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4562.3Semi standard non polar33892256
Asparagoside B,3TMS,isomer #9CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4569.7Semi standard non polar33892256
Asparagoside B,4TMS,isomer #1CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4485.5Semi standard non polar33892256
Asparagoside B,4TMS,isomer #10CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4520.7Semi standard non polar33892256
Asparagoside B,4TMS,isomer #11CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4444.6Semi standard non polar33892256
Asparagoside B,4TMS,isomer #12CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4448.2Semi standard non polar33892256
Asparagoside B,4TMS,isomer #13CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4451.1Semi standard non polar33892256
Asparagoside B,4TMS,isomer #14CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4433.5Semi standard non polar33892256
Asparagoside B,4TMS,isomer #15CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4581.5Semi standard non polar33892256
Asparagoside B,4TMS,isomer #2CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4428.7Semi standard non polar33892256
Asparagoside B,4TMS,isomer #3CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4472.8Semi standard non polar33892256
Asparagoside B,4TMS,isomer #4CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4383.0Semi standard non polar33892256
Asparagoside B,4TMS,isomer #5CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4394.0Semi standard non polar33892256
Asparagoside B,4TMS,isomer #6CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4404.6Semi standard non polar33892256
Asparagoside B,4TMS,isomer #7CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4540.4Semi standard non polar33892256
Asparagoside B,4TMS,isomer #8CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4540.3Semi standard non polar33892256
Asparagoside B,4TMS,isomer #9CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4549.9Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #1CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4982.5Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #2CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O4954.9Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #3CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4967.2Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #4CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4973.3Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #5CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4940.4Semi standard non polar33892256
Asparagoside B,1TBDMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4947.2Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #1CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O5079.0Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #10CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5118.5Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #11CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5085.1Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #12CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5105.4Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #13CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5074.1Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #14CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5077.9Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #15CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5094.9Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #2CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5119.8Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #3CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5116.7Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #4CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5074.4Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #5CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5101.5Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #6CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5076.1Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #7CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5064.3Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #8CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5025.6Semi standard non polar33892256
Asparagoside B,2TBDMS,isomer #9CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5044.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r1-3311190000-304f5b29ce66dbef21912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-5411219000-cde8cfa5b64b4783c9022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 10V, Positive-QTOFsplash10-00os-0023490000-c29b2ab525fc684cd7212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 20V, Positive-QTOFsplash10-01b9-3283940000-7872f4bbfa1a037130ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 40V, Positive-QTOFsplash10-0303-9377340000-a9b5d151fc17e29e1e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 10V, Negative-QTOFsplash10-0002-1203390000-310178cd894abfa09de72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 20V, Negative-QTOFsplash10-0h00-5819460000-b2bbc32835064a75577e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 40V, Negative-QTOFsplash10-0pbd-9124200000-7f4c5dc7d451570a068d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 10V, Negative-QTOFsplash10-0002-0000090000-ce8a9fdfe9b1735c92db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 20V, Negative-QTOFsplash10-0002-3000290000-07e83d45e7ab1cc120d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 40V, Negative-QTOFsplash10-0a4i-9000110000-cd50d16fb9b1cfdf16942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 10V, Positive-QTOFsplash10-002b-0000190000-fbdf7411e61148d4bc7d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 20V, Positive-QTOFsplash10-05vk-2159550000-7ca1c61d3934925d36762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asparagoside B 40V, Positive-QTOFsplash10-0095-9870720000-5607b7bae4ccc25126ef2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000375
KNApSAcK IDNot Available
Chemspider ID21236449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750847
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.