Hmdb loader

Showing metabocard for Ampeloside Bs1 (HMDB0031364)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:37 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031364
Secondary Accession Numbers
  • HMDB31364
Metabolite Identification
Common NameAmpeloside Bs1
DescriptionAmpeloside Bs1 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 significant number of articles have been published on Ampeloside Bs1.
Structure
Data?1563862115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031364 (Ampeloside Bs1)


  Mrv0541 05061305542D          

 65 73  0  0  0  0            999 V2000
    4.3030   -3.2858    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 HMDB0031364 (Ampeloside Bs1)

HMDB0031364
     RDKit          3D
Ampeloside Bs1
139147  0  0  0  0  0  0  0  0999 V2000
  -14.6272    0.6926    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4481    0.3606    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0279   -1.0924    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981   -1.2409   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116   -0.4558    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1316    0.5647    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2585    1.2222    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7906   -1.2217    1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -0.2599    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4333   -1.1379    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8570    0.8944   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031364 (Ampeloside Bs1)


  Mrv0541 05061305542D          

 65 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3

> <INCHI_KEY>
OBNCZXYHSIJOME-UHFFFAOYSA-N

> <FORMULA>
C45H74O20

> <MOLECULAR_WEIGHT>
935.0571

> <EXACT_MASS>
934.477344808

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
99.15369802227025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.3632904056666626

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217641534247726

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.774665790543558

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159348162842445

> <JCHEM_POLAR_SURFACE_AREA>
316.6000000000001

> <JCHEM_REFRACTIVITY>
219.6098000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031364 (Ampeloside Bs1)

HMDB0031364
     RDKit          3D
Ampeloside Bs1
139147  0  0  0  0  0  0  0  0999 V2000
  -14.6272    0.6926    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4481    0.3606    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0279   -1.0924    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7981   -1.2409   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116   -0.4558    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1316    0.5647    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2585    1.2222    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7906   -1.2217    1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300   -0.2599    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -0.8267    1.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841   -0.3640    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3281   -0.4055    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -0.7648    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -1.1859    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.1379    2.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386   -0.4733    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.2373    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    0.4734   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    0.8944   -0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -0.0354   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.5233    0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -1.5692   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.4330    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -2.9588    1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -1.1774   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -0.2575   -0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -0.7044   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736   -0.0050   -1.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -0.8907   -2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580   -0.3511   -3.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7832   -3.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966   -1.4500   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956   -2.8122   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8383   -0.6845   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885   -1.1370    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6332   -0.2049    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8981   -0.7193    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8786    0.2569    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8541    1.1350   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8932    2.0630   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9215    1.0806    2.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8199    0.5282    3.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922    1.3644    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9722    2.5031    2.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    0.2040    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9114   -0.8269    3.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766   -0.7260    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    0.3756    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.5131   -2.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    0.0986   -3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    0.5993   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    1.4338   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    1.4493   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.0841   -2.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    1.7087   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.4256   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -0.1577   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    0.8580   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.6537   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200    1.6137   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4179    1.0108    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969    1.9366    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249    0.7403    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7444    0.1643   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4554   -0.8887   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3218    1.5464    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9770   -0.1850    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4578    1.0481    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7236    0.4732   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8557   -1.7228    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7526   -1.2659    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1567   -0.8096   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5845   -2.3148   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5491    1.9215    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0627    1.9089    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    0.1933    2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087   -0.6093    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5525   -1.9493    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2189   -0.9802   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -1.2219   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -1.6329    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825    0.0921    2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.2957    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -1.9803    2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.2520   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.1317    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.5472    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -0.5125   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.9190   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -2.2343   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -3.2772    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -1.8411    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -3.7148    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -2.1303   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -1.7468   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -1.7646   -2.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957   -1.1357   -3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.2418   -4.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028    0.8930   -3.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1389   -1.2079   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1112   -3.1050   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1526    0.3734   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669    0.7247    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601   -0.3012    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    0.5260   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9294    1.6911   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654    2.4583   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3751    2.0793    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1471   -0.3658    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653    1.5836    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6332    2.9016    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6024    0.6284    2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -1.1573    3.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511   -1.6206    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    0.3248    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.2344   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    1.0214   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.1715   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    1.7774   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    2.4195   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.5623   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    2.3487    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.3263   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    0.6082   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -0.9093   -2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010   -0.5922   -2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465    1.4613    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    2.7138   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7045   -0.7083   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031364 (Ampeloside Bs1)

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       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.047  -6.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.953 -12.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.729 -13.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.262 -14.372   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.266 -13.444   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.108 -15.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.112 -14.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.417 -17.035   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.879 -17.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -13.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.650 -14.641   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.033 -15.838   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.495 -11.978   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      35.491 -12.907   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.883 -12.246   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      24.574 -10.870   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      35.645 -15.570   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      26.421 -16.107   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      34.263 -18.322   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      31.188 -18.501   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      30.878 -13.175   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      31.725 -14.462   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      26.957 -12.068   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      25.956  -8.118   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      29.496 -15.928   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    8   17                                                       
CONECT    6    7   20                                                       
CONECT    7    6   43                                                       
CONECT    8    5   45                                                       
CONECT    9   19   23                                                       
CONECT   10   21   26                                                       
CONECT   11   22   25                                                       
CONECT   12   24   44                                                       
CONECT   13   27   46                                                       
CONECT   14   28   47                                                       
CONECT   15   29   48                                                       
CONECT   16   17   58                                                       
CONECT   17    1    5   16                                                  
CONECT   18    2   30   45                                                  
CONECT   19    9   20   21                                                  
CONECT   20    6   19   44                                                  
CONECT   21   10   19   43                                                  
CONECT   22   11   23   44                                                  
CONECT   23    9   22   49                                                  
CONECT   24   12   25   50                                                  
CONECT   25   11   24   59                                                  
CONECT   26   10   30   65                                                  
CONECT   27   13   31   60                                                  
CONECT   28   14   32   61                                                  
CONECT   29   15   38   62                                                  
CONECT   30   18   26   43                                                  
CONECT   31   27   33   51                                                  
CONECT   32   28   39   52                                                  
CONECT   33   31   35   53                                                  
CONECT   34   36   38   54                                                  
CONECT   35   33   41   55                                                  
CONECT   36   34   40   56                                                  
CONECT   37   39   42   57                                                  
CONECT   38   29   34   63                                                  
CONECT   39   32   37   64                                                  
CONECT   40   36   59   62                                                  
CONECT   41   35   60   64                                                  
CONECT   42   37   61   63                                                  
CONECT   43    3    7   21   30                                             
CONECT   44    4   12   20   22                                             
CONECT   45    8   18   58   65                                             
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   16   45                                                       
CONECT   59   25   40                                                       
CONECT   60   27   41                                                       
CONECT   61   28   42                                                       
CONECT   62   29   40                                                       
CONECT   63   38   42                                                       
CONECT   64   39   41                                                       
CONECT   65   26   45                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END
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3D PDB for HMDB0031364 (Ampeloside Bs1)

COMPND    HMDB0031364
HETATM    1  C1  UNL     1     -14.627   0.693   1.546  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.448   0.361   0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.028  -1.092   0.815  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.798  -1.241  -0.100  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.712  -0.456   0.527  1.00  0.00           C  
HETATM    6  O1  UNL     1     -11.132   0.565   1.353  1.00  0.00           O  
HETATM    7  C6  UNL     1     -12.259   1.222   0.925  1.00  0.00           C  
HETATM    8  O2  UNL     1      -9.791  -1.222   1.243  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.830  -0.260   1.584  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.442  -0.827   1.668  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.784  -0.364   0.403  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.328  -0.405   0.349  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.608  -0.765   1.641  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.224  -1.186   1.273  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.433  -1.138   2.446  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.539  -0.473   0.191  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.296   0.237   0.752  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.400   0.473  -0.445  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.857   0.894  -0.100  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.769  -0.035  -0.532  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.622  -0.523   0.449  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.341  -1.569  -0.079  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.988  -2.433   0.976  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.987  -2.959   1.792  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.309  -1.177  -1.172  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.261  -0.258  -0.784  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.562  -0.704  -0.918  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.274  -0.005  -1.892  1.00  0.00           O  
HETATM   29  C21 UNL     1       8.201  -0.891  -2.437  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.958  -0.351  -3.603  1.00  0.00           C  
HETATM   31  O9  UNL     1       9.687   0.783  -3.303  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.097  -1.450  -1.350  1.00  0.00           C  
HETATM   33  O10 UNL     1       8.996  -2.812  -1.206  1.00  0.00           O  
HETATM   34  C24 UNL     1       8.838  -0.684  -0.067  1.00  0.00           C  
HETATM   35  O11 UNL     1       9.689  -1.137   0.919  1.00  0.00           O  
HETATM   36  C25 UNL     1      10.633  -0.205   1.286  1.00  0.00           C  
HETATM   37  O12 UNL     1      11.898  -0.719   0.998  1.00  0.00           O  
HETATM   38  C26 UNL     1      12.879   0.257   1.000  1.00  0.00           C  
HETATM   39  C27 UNL     1      12.854   1.135  -0.227  1.00  0.00           C  
HETATM   40  O13 UNL     1      13.893   2.063  -0.082  1.00  0.00           O  
HETATM   41  C28 UNL     1      12.922   1.081   2.246  1.00  0.00           C  
HETATM   42  O14 UNL     1      13.820   0.528   3.183  1.00  0.00           O  
HETATM   43  C29 UNL     1      11.592   1.364   2.865  1.00  0.00           C  
HETATM   44  O15 UNL     1      10.972   2.503   2.323  1.00  0.00           O  
HETATM   45  C30 UNL     1      10.605   0.204   2.723  1.00  0.00           C  
HETATM   46  O16 UNL     1      10.911  -0.827   3.586  1.00  0.00           O  
HETATM   47  C31 UNL     1       7.377  -0.726   0.325  1.00  0.00           C  
HETATM   48  O17 UNL     1       7.157   0.376   1.151  1.00  0.00           O  
HETATM   49  C32 UNL     1       3.480  -0.513  -2.255  1.00  0.00           C  
HETATM   50  O18 UNL     1       4.254   0.099  -3.220  1.00  0.00           O  
HETATM   51  C33 UNL     1       2.663   0.599  -1.584  1.00  0.00           C  
HETATM   52  O19 UNL     1       3.555   1.434  -0.921  1.00  0.00           O  
HETATM   53  C34 UNL     1      -1.125   1.449  -1.347  1.00  0.00           C  
HETATM   54  O20 UNL     1      -1.077   1.084  -2.670  1.00  0.00           O  
HETATM   55  C35 UNL     1      -2.527   1.709  -0.898  1.00  0.00           C  
HETATM   56  C36 UNL     1      -3.315   0.426  -0.698  1.00  0.00           C  
HETATM   57  C37 UNL     1      -3.512  -0.158  -2.094  1.00  0.00           C  
HETATM   58  C38 UNL     1      -4.660   0.858  -0.121  1.00  0.00           C  
HETATM   59  C39 UNL     1      -5.435   1.654  -1.094  1.00  0.00           C  
HETATM   60  C40 UNL     1      -6.920   1.614  -1.005  1.00  0.00           C  
HETATM   61  C41 UNL     1      -7.418   1.011   0.231  1.00  0.00           C  
HETATM   62  C42 UNL     1      -6.997   1.937   1.394  1.00  0.00           C  
HETATM   63  C43 UNL     1      -8.825   0.740   0.414  1.00  0.00           C  
HETATM   64  C44 UNL     1      -9.744   0.164  -0.510  1.00  0.00           C  
HETATM   65  C45 UNL     1      -9.455  -0.889  -1.470  1.00  0.00           C  
HETATM   66  H1  UNL     1     -14.322   1.546   2.189  1.00  0.00           H  
HETATM   67  H2  UNL     1     -14.977  -0.185   2.127  1.00  0.00           H  
HETATM   68  H3  UNL     1     -15.458   1.048   0.900  1.00  0.00           H  
HETATM   69  H4  UNL     1     -13.724   0.473  -0.422  1.00  0.00           H  
HETATM   70  H5  UNL     1     -13.856  -1.723   0.445  1.00  0.00           H  
HETATM   71  H6  UNL     1     -12.753  -1.266   1.859  1.00  0.00           H  
HETATM   72  H7  UNL     1     -12.157  -0.810  -1.077  1.00  0.00           H  
HETATM   73  H8  UNL     1     -11.585  -2.315  -0.253  1.00  0.00           H  
HETATM   74  H9  UNL     1     -12.549   1.922   1.765  1.00  0.00           H  
HETATM   75  H10 UNL     1     -12.063   1.909   0.065  1.00  0.00           H  
HETATM   76  H11 UNL     1      -9.118   0.193   2.528  1.00  0.00           H  
HETATM   77  H12 UNL     1      -6.909  -0.609   2.589  1.00  0.00           H  
HETATM   78  H13 UNL     1      -7.553  -1.949   1.629  1.00  0.00           H  
HETATM   79  H14 UNL     1      -7.219  -0.980  -0.411  1.00  0.00           H  
HETATM   80  H15 UNL     1      -5.007  -1.222  -0.368  1.00  0.00           H  
HETATM   81  H16 UNL     1      -5.146  -1.633   2.073  1.00  0.00           H  
HETATM   82  H17 UNL     1      -4.582   0.092   2.346  1.00  0.00           H  
HETATM   83  H18 UNL     1      -3.280  -2.296   1.051  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.423  -1.980   2.936  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.078  -1.252  -0.498  1.00  0.00           H  
HETATM   86  H21 UNL     1      -1.542   1.132   1.321  1.00  0.00           H  
HETATM   87  H22 UNL     1      -0.786  -0.547   1.366  1.00  0.00           H  
HETATM   88  H23 UNL     1      -0.388  -0.513  -0.996  1.00  0.00           H  
HETATM   89  H24 UNL     1       1.277  -0.919  -1.029  1.00  0.00           H  
HETATM   90  H25 UNL     1       2.583  -2.234  -0.591  1.00  0.00           H  
HETATM   91  H26 UNL     1       4.476  -3.277   0.481  1.00  0.00           H  
HETATM   92  H27 UNL     1       4.657  -1.841   1.642  1.00  0.00           H  
HETATM   93  H28 UNL     1       2.524  -3.715   1.397  1.00  0.00           H  
HETATM   94  H29 UNL     1       4.750  -2.130  -1.533  1.00  0.00           H  
HETATM   95  H30 UNL     1       6.487  -1.747  -1.304  1.00  0.00           H  
HETATM   96  H31 UNL     1       7.592  -1.765  -2.811  1.00  0.00           H  
HETATM   97  H32 UNL     1       9.696  -1.136  -3.902  1.00  0.00           H  
HETATM   98  H33 UNL     1       8.275  -0.242  -4.458  1.00  0.00           H  
HETATM   99  H34 UNL     1      10.403   0.893  -3.960  1.00  0.00           H  
HETATM  100  H35 UNL     1      10.139  -1.208  -1.643  1.00  0.00           H  
HETATM  101  H36 UNL     1       9.111  -3.105  -0.262  1.00  0.00           H  
HETATM  102  H37 UNL     1       9.153   0.373  -0.310  1.00  0.00           H  
HETATM  103  H38 UNL     1      10.467   0.725   0.669  1.00  0.00           H  
HETATM  104  H39 UNL     1      13.860  -0.301   0.949  1.00  0.00           H  
HETATM  105  H40 UNL     1      13.129   0.526  -1.125  1.00  0.00           H  
HETATM  106  H41 UNL     1      11.929   1.691  -0.374  1.00  0.00           H  
HETATM  107  H42 UNL     1      14.165   2.458  -0.952  1.00  0.00           H  
HETATM  108  H43 UNL     1      13.375   2.079   1.984  1.00  0.00           H  
HETATM  109  H44 UNL     1      14.147  -0.366   2.849  1.00  0.00           H  
HETATM  110  H45 UNL     1      11.765   1.584   3.939  1.00  0.00           H  
HETATM  111  H46 UNL     1      11.633   2.902   1.678  1.00  0.00           H  
HETATM  112  H47 UNL     1       9.602   0.628   2.962  1.00  0.00           H  
HETATM  113  H48 UNL     1      10.067  -1.157   3.985  1.00  0.00           H  
HETATM  114  H49 UNL     1       7.151  -1.621   0.936  1.00  0.00           H  
HETATM  115  H50 UNL     1       6.215   0.325   1.449  1.00  0.00           H  
HETATM  116  H51 UNL     1       2.813  -1.234  -2.766  1.00  0.00           H  
HETATM  117  H52 UNL     1       4.501   1.021  -3.030  1.00  0.00           H  
HETATM  118  H53 UNL     1       2.118   1.171  -2.331  1.00  0.00           H  
HETATM  119  H54 UNL     1       3.154   1.777  -0.082  1.00  0.00           H  
HETATM  120  H55 UNL     1      -0.571   2.419  -1.255  1.00  0.00           H  
HETATM  121  H56 UNL     1      -0.241   0.562  -2.856  1.00  0.00           H  
HETATM  122  H57 UNL     1      -2.539   2.349   0.020  1.00  0.00           H  
HETATM  123  H58 UNL     1      -3.015   2.326  -1.683  1.00  0.00           H  
HETATM  124  H59 UNL     1      -3.356   0.608  -2.889  1.00  0.00           H  
HETATM  125  H60 UNL     1      -2.704  -0.909  -2.263  1.00  0.00           H  
HETATM  126  H61 UNL     1      -4.501  -0.592  -2.246  1.00  0.00           H  
HETATM  127  H62 UNL     1      -4.347   1.461   0.787  1.00  0.00           H  
HETATM  128  H63 UNL     1      -5.042   2.714  -1.023  1.00  0.00           H  
HETATM  129  H64 UNL     1      -5.090   1.348  -2.127  1.00  0.00           H  
HETATM  130  H65 UNL     1      -7.282   2.689  -1.022  1.00  0.00           H  
HETATM  131  H66 UNL     1      -7.313   1.201  -1.952  1.00  0.00           H  
HETATM  132  H67 UNL     1      -6.599   1.375   2.244  1.00  0.00           H  
HETATM  133  H68 UNL     1      -7.904   2.478   1.803  1.00  0.00           H  
HETATM  134  H69 UNL     1      -6.342   2.758   1.038  1.00  0.00           H  
HETATM  135  H70 UNL     1      -9.318   1.668   0.848  1.00  0.00           H  
HETATM  136  H71 UNL     1     -10.357   0.964  -1.023  1.00  0.00           H  
HETATM  137  H72 UNL     1     -10.404  -1.045  -2.082  1.00  0.00           H  
HETATM  138  H73 UNL     1      -9.329  -1.919  -1.015  1.00  0.00           H  
HETATM  139  H74 UNL     1      -8.705  -0.708  -2.259  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    7   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6    8   64
CONECT    6    7
CONECT    7   74   75
CONECT    8    9
CONECT    9   10   63   76
CONECT   10   11   77   78
CONECT   11   12   61   79
CONECT   12   13   58   80
CONECT   13   14   81   82
CONECT   14   15   16   83
CONECT   15   84
CONECT   16   17   56   85
CONECT   17   18   86   87
CONECT   18   19   53   88
CONECT   19   20
CONECT   20   21   51   89
CONECT   21   22
CONECT   22   23   25   90
CONECT   23   24   91   92
CONECT   24   93
CONECT   25   26   49   94
CONECT   26   27
CONECT   27   28   47   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   47  102
CONECT   35   36
CONECT   36   37   45  103
CONECT   37   38
CONECT   38   39   41  104
CONECT   39   40  105  106
CONECT   40  107
CONECT   41   42   43  108
CONECT   42  109
CONECT   43   44   45  110
CONECT   44  111
CONECT   45   46  112
CONECT   46  113
CONECT   47   48  114
CONECT   48  115
CONECT   49   50   51  116
CONECT   50  117
CONECT   51   52  118
CONECT   52  119
CONECT   53   54   55  120
CONECT   54  121
CONECT   55   56  122  123
CONECT   56   57   58
CONECT   57  124  125  126
CONECT   58   59  127
CONECT   59   60  128  129
CONECT   60   61  130  131
CONECT   61   62   63
CONECT   62  132  133  134
CONECT   63   64  135
CONECT   64   65  136
CONECT   65  137  138  139
END
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SMILES for HMDB0031364 (Ampeloside Bs1)

CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
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INCHI for HMDB0031364 (Ampeloside Bs1)

InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H74O20
Average Molecular Weight935.0571
Monoisotopic Molecular Weight934.477344808
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number118524-12-2
SMILES
CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1-4H3
InChI KeyOBNCZXYHSIJOME-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
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 2-hydroxysteroid
  • 6-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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 Solubility1.95 g/LALOGPS
logP-1.3ALOGPS
logP-2.4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area316.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity219.61 m³·mol⁻¹ChemAxon
Polarizability99.15 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+285.532859911
AllCCS[M+H-H2O]+286.032859911
AllCCS[M+NH4]+285.032859911
AllCCS[M+Na]+284.832859911
AllCCS[M-H]-274.932859911
AllCCS[M+Na-2H]-280.932859911
AllCCS[M+HCOO]-287.432859911

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, 2022.4.21 minutes32390414
Predicted by Siyang on May 30, 202214.1857 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid304.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3048.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid170.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid168.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid437.6 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 Acid513.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)724.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid967.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid504.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1534.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate389.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA400.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water252.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 10V, Positive-QTOFsplash10-05ne-2000942726-2f5e797019685f876a8a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 20V, Positive-QTOFsplash10-06rw-1102923400-44aa452c652dec54eeec2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 40V, Positive-QTOFsplash10-01ot-5301912101-3b32a7c7ae89229f66612016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 10V, Negative-QTOFsplash10-014i-4310622419-120607cbb121d89a10aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 20V, Negative-QTOFsplash10-054k-2401922313-c25d534b39c12c2481012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 40V, Negative-QTOFsplash10-002b-5601902000-a858748a3b4edd6181932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 10V, Positive-QTOFsplash10-052r-0004111209-212360131a6a0860cdbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 20V, Positive-QTOFsplash10-03el-0904523505-9a00ea3483ea6e040b602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 40V, Positive-QTOFsplash10-01rb-7934420121-f424f7910768325e83932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 10V, Negative-QTOFsplash10-001i-0000002009-bf9168f2a39905d6c25f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 20V, Negative-QTOFsplash10-001i-3000010049-cfc6a10f33986e14bb2b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bs1 40V, Negative-QTOFsplash10-0a4i-9400824120-37bc9d4057c9f6ebf3082021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB003431
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14187142
PDB IDNot Available
ChEBI ID176329
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.