Hmdb loader

Showing metabocard for Ampeloside Bf2 (HMDB0031880)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:07 UTC
Update Date2022-03-07 02:53:09 UTC
HMDB IDHMDB0031880
Secondary Accession Numbers
  • HMDB31880
Metabolite Identification
Common NameAmpeloside Bf2
DescriptionAmpeloside Bf2 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. Ampeloside Bf2 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862185
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031880 (Ampeloside Bf2)


  Mrv0541 05061306112D          

 66 73  0  0  0  0            999 V2000
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    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8605    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    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 HMDB0031880 (Ampeloside Bf2)

HMDB0031880
     RDKit          3D
Ampeloside Bf2
142149  0  0  0  0  0  0  0  0999 V2000
    9.1112    0.4548    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    0.4537    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    0.2400    2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    0.2143    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.0130    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1788    2.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.0168    2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.9621    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.9886    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.5171    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.1823    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1023   -2.0951   -1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641   -1.9702   -3.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -2.3456   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -3.4951   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -2.5489    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -3.7974    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806    0.5713    5.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   -0.4861    5.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2877   -0.7815    3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031880 (Ampeloside Bf2)


  Mrv0541 05061306112D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031880

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3

> <INCHI_KEY>
UTRJXEOCVQXSFY-UHFFFAOYSA-N

> <FORMULA>
C45H76O21

> <MOLECULAR_WEIGHT>
953.0723

> <EXACT_MASS>
952.487909494

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
101.109271047463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.524993977999997

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.963933558134569

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507762549601459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
223.11990000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031880 (Ampeloside Bf2)

HMDB0031880
     RDKit          3D
Ampeloside Bf2
142149  0  0  0  0  0  0  0  0999 V2000
    9.1112    0.4548    4.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    0.4537    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    0.2400    2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    0.2143    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    0.0130    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1788    2.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    1.0168    2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.9621    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.9886    1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    1.5171    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.1823    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.1904    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    2.6956    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    3.9496    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.7573    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.9171    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -0.1758   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    0.3333   -0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782   -0.1299   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328    0.8531    0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1533    0.4889    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.0952    2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4019    0.9156    2.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7783   -0.5617   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348   -0.3709   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9279   -1.3224    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6334   -1.8860   -0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1052   -0.8013   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7894   -1.1858   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1998    0.0010   -3.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0737    0.0392   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3089    0.1430   -1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3159   -0.5964    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0946   -1.7271    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9749   -0.8986    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6040    0.1272    2.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -0.4155   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7298   -1.1669   -2.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193   -0.8968   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -0.6077   -2.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.9261   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -2.3015   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.4913   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    1.0132   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.2372   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.4485   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.3226   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6866   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652    1.5456   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.9741   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    1.2873    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820    0.1583    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    0.4456   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9562   -0.5395    2.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882   -0.5552    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730   -1.4480    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7349   -0.8522    0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750   -0.8013   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9545   -0.4827   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   -0.4044   -3.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023   -2.0951   -1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641   -1.9702   -3.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -2.3456   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -3.4951   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961   -2.5489    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6056   -3.7974    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806    0.5713    5.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   -0.4861    5.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103    1.3448    5.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.4913    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   -0.7815    3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141    0.9510    3.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    1.1028    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587   -0.7091    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -1.7680    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318   -0.0636    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    1.9050    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    2.9965    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    0.4407    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.2974    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    1.2454    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    2.9496    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    2.8444    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    3.8791   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.4314   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.5269    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    1.5778    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.9045    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -0.8798    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8515    1.3734    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3534   -1.0126    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031880 (Ampeloside Bf2)

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      15.482  -1.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.136   1.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.806   0.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.475   0.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.675   2.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.315   5.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.803   1.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.474   0.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.138   1.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.056   3.644   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.933   4.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.129   2.650   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.968   4.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.791   3.412   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.350   6.295   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.083   2.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.461   2.635   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.819   6.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.171   1.502   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.464   4.153   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.470   1.095   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.640   1.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.907   5.224   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.805   1.125   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.205   2.064   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.785   5.903   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.540  -3.122   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.458   3.427   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -11.499   4.715   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      20.782   4.952   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.262   7.536   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.613   2.573   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.123   3.397   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.201   7.875   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.789   0.092   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.366   2.300   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.141   0.317   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.808   0.332   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.525   3.814   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.021   3.082   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.376   5.394   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.850  -0.361   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   60                                                       
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   61                                                  
CONECT   26   10   30   66                                                  
CONECT   27   13   31   62                                                  
CONECT   28   14   32   63                                                  
CONECT   29   15   39   64                                                  
CONECT   30   18   26   43                                                  
CONECT   31   27   33   51                                                  
CONECT   32   28   34   52                                                  
CONECT   33   31   36   53                                                  
CONECT   34   32   37   54                                                  
CONECT   35   38   39   55                                                  
CONECT   36   33   40   56                                                  
CONECT   37   34   42   57                                                  
CONECT   38   35   41   58                                                  
CONECT   39   29   35   65                                                  
CONECT   40   36   60   62                                                  
CONECT   41   38   61   64                                                  
CONECT   42   37   63   65                                                  
CONECT   43    3    7   21   30                                             
CONECT   44    4   12   20   22                                             
CONECT   45    8   18   59   66                                             
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   38                                                            
CONECT   59   45                                                            
CONECT   60   16   40                                                       
CONECT   61   25   41                                                       
CONECT   62   27   40                                                       
CONECT   63   28   42                                                       
CONECT   64   29   41                                                       
CONECT   65   39   42                                                       
CONECT   66   26   45                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0031880 (Ampeloside Bf2)

COMPND    HMDB0031880
HETATM    1  C1  UNL     1       9.111   0.455   4.889  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.991   0.454   3.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.562   0.240   2.991  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.229   0.214   1.525  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.728   0.013   1.445  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.406  -1.179   2.051  1.00  0.00           O  
HETATM    7  O2  UNL     1       5.070   1.017   2.217  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.860   0.962   1.668  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.816   1.989   1.828  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.008   1.517   0.631  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.771   2.182   0.284  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.140   2.190   1.506  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.487   2.696   1.044  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.325   3.950   0.462  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.117   1.757   0.043  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.120   0.917   0.807  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.768  -0.176  -0.008  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.874   0.333  -0.638  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.078  -0.130  -0.200  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.933   0.853   0.260  1.00  0.00           O  
HETATM   21  C16 UNL     1      -8.153   0.489   0.698  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.969  -0.095   2.109  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.402   0.916   2.912  1.00  0.00           O  
HETATM   24  C18 UNL     1      -8.778  -0.562  -0.184  1.00  0.00           C  
HETATM   25  O7  UNL     1     -10.135  -0.371  -0.147  1.00  0.00           O  
HETATM   26  C19 UNL     1     -10.928  -1.322   0.382  1.00  0.00           C  
HETATM   27  O8  UNL     1     -11.633  -1.886  -0.720  1.00  0.00           O  
HETATM   28  C20 UNL     1     -12.105  -0.801  -1.457  1.00  0.00           C  
HETATM   29  C21 UNL     1     -12.789  -1.186  -2.731  1.00  0.00           C  
HETATM   30  O9  UNL     1     -13.200   0.001  -3.346  1.00  0.00           O  
HETATM   31  C22 UNL     1     -13.074   0.039  -0.651  1.00  0.00           C  
HETATM   32  O10 UNL     1     -14.309   0.143  -1.287  1.00  0.00           O  
HETATM   33  C23 UNL     1     -13.316  -0.596   0.699  1.00  0.00           C  
HETATM   34  O11 UNL     1     -14.095  -1.727   0.503  1.00  0.00           O  
HETATM   35  C24 UNL     1     -11.975  -0.899   1.348  1.00  0.00           C  
HETATM   36  O12 UNL     1     -11.604   0.127   2.209  1.00  0.00           O  
HETATM   37  C25 UNL     1      -8.160  -0.416  -1.530  1.00  0.00           C  
HETATM   38  O13 UNL     1      -8.730  -1.167  -2.523  1.00  0.00           O  
HETATM   39  C26 UNL     1      -6.719  -0.897  -1.367  1.00  0.00           C  
HETATM   40  O14 UNL     1      -6.028  -0.608  -2.537  1.00  0.00           O  
HETATM   41  C27 UNL     1      -2.806  -0.926  -0.853  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.945  -2.301  -0.695  1.00  0.00           O  
HETATM   43  C28 UNL     1      -1.371  -0.491  -0.685  1.00  0.00           C  
HETATM   44  C29 UNL     1      -1.210   1.013  -0.850  1.00  0.00           C  
HETATM   45  C30 UNL     1      -1.750   1.237  -2.302  1.00  0.00           C  
HETATM   46  C31 UNL     1       0.197   1.448  -0.894  1.00  0.00           C  
HETATM   47  C32 UNL     1       1.099   0.323  -1.363  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.534   0.687  -1.557  1.00  0.00           C  
HETATM   49  C34 UNL     1       3.065   1.546  -0.493  1.00  0.00           C  
HETATM   50  C35 UNL     1       3.133   2.974  -1.076  1.00  0.00           C  
HETATM   51  C36 UNL     1       4.277   1.287   0.206  1.00  0.00           C  
HETATM   52  C37 UNL     1       5.182   0.158   0.036  1.00  0.00           C  
HETATM   53  C38 UNL     1       6.290   0.446  -0.955  1.00  0.00           C  
HETATM   54  C39 UNL     1       9.956  -0.540   2.769  1.00  0.00           C  
HETATM   55  O16 UNL     1       9.888  -0.555   1.411  1.00  0.00           O  
HETATM   56  C40 UNL     1      10.773  -1.448   0.812  1.00  0.00           C  
HETATM   57  O17 UNL     1      11.735  -0.852   0.059  1.00  0.00           O  
HETATM   58  C41 UNL     1      11.575  -0.801  -1.289  1.00  0.00           C  
HETATM   59  C42 UNL     1      12.955  -0.483  -1.882  1.00  0.00           C  
HETATM   60  O18 UNL     1      12.916  -0.404  -3.261  1.00  0.00           O  
HETATM   61  C43 UNL     1      11.102  -2.095  -1.915  1.00  0.00           C  
HETATM   62  O19 UNL     1      11.064  -1.970  -3.281  1.00  0.00           O  
HETATM   63  C44 UNL     1       9.721  -2.346  -1.297  1.00  0.00           C  
HETATM   64  O20 UNL     1       9.136  -3.495  -1.780  1.00  0.00           O  
HETATM   65  C45 UNL     1       9.996  -2.549   0.180  1.00  0.00           C  
HETATM   66  O21 UNL     1      10.606  -3.797   0.325  1.00  0.00           O  
HETATM   67  H1  UNL     1      10.181   0.571   5.114  1.00  0.00           H  
HETATM   68  H2  UNL     1       8.669  -0.486   5.241  1.00  0.00           H  
HETATM   69  H3  UNL     1       8.510   1.345   5.196  1.00  0.00           H  
HETATM   70  H4  UNL     1       9.261   1.491   3.043  1.00  0.00           H  
HETATM   71  H5  UNL     1       7.288  -0.782   3.397  1.00  0.00           H  
HETATM   72  H6  UNL     1       6.914   0.951   3.552  1.00  0.00           H  
HETATM   73  H7  UNL     1       7.546   1.103   0.971  1.00  0.00           H  
HETATM   74  H8  UNL     1       7.659  -0.709   1.077  1.00  0.00           H  
HETATM   75  H9  UNL     1       4.939  -1.768   1.409  1.00  0.00           H  
HETATM   76  H10 UNL     1       3.432  -0.064   1.695  1.00  0.00           H  
HETATM   77  H11 UNL     1       2.175   1.905   2.717  1.00  0.00           H  
HETATM   78  H12 UNL     1       3.214   2.997   1.666  1.00  0.00           H  
HETATM   79  H13 UNL     1       1.813   0.441   0.811  1.00  0.00           H  
HETATM   80  H14 UNL     1       0.881   3.297   0.076  1.00  0.00           H  
HETATM   81  H15 UNL     1      -0.174   1.245   2.037  1.00  0.00           H  
HETATM   82  H16 UNL     1       0.278   2.950   2.194  1.00  0.00           H  
HETATM   83  H17 UNL     1      -2.113   2.844   1.942  1.00  0.00           H  
HETATM   84  H18 UNL     1      -1.485   3.879  -0.512  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.758   2.431  -0.601  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.596   0.527   1.705  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.926   1.578   1.191  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.157  -0.904   0.761  1.00  0.00           H  
HETATM   89  H23 UNL     1      -6.003  -0.880   0.609  1.00  0.00           H  
HETATM   90  H24 UNL     1      -8.852   1.373   0.804  1.00  0.00           H  
HETATM   91  H25 UNL     1      -7.353  -1.013   2.093  1.00  0.00           H  
HETATM   92  H26 UNL     1      -8.938  -0.333   2.572  1.00  0.00           H  
HETATM   93  H27 UNL     1      -7.919   1.739   2.704  1.00  0.00           H  
HETATM   94  H28 UNL     1      -8.472  -1.552   0.265  1.00  0.00           H  
HETATM   95  H29 UNL     1     -10.368  -2.223   0.773  1.00  0.00           H  
HETATM   96  H30 UNL     1     -11.236  -0.156  -1.700  1.00  0.00           H  
HETATM   97  H31 UNL     1     -13.709  -1.767  -2.453  1.00  0.00           H  
HETATM   98  H32 UNL     1     -12.106  -1.756  -3.369  1.00  0.00           H  
HETATM   99  H33 UNL     1     -14.045  -0.108  -3.841  1.00  0.00           H  
HETATM  100  H34 UNL     1     -12.704   1.063  -0.482  1.00  0.00           H  
HETATM  101  H35 UNL     1     -15.074  -0.025  -0.702  1.00  0.00           H  
HETATM  102  H36 UNL     1     -13.911   0.110   1.313  1.00  0.00           H  
HETATM  103  H37 UNL     1     -13.542  -2.546   0.449  1.00  0.00           H  
HETATM  104  H38 UNL     1     -12.182  -1.785   2.020  1.00  0.00           H  
HETATM  105  H39 UNL     1     -11.309  -0.178   3.081  1.00  0.00           H  
HETATM  106  H40 UNL     1      -8.179   0.657  -1.817  1.00  0.00           H  
HETATM  107  H41 UNL     1      -8.148  -1.887  -2.847  1.00  0.00           H  
HETATM  108  H42 UNL     1      -6.745  -1.972  -1.196  1.00  0.00           H  
HETATM  109  H43 UNL     1      -6.224  -1.299  -3.229  1.00  0.00           H  
HETATM  110  H44 UNL     1      -3.060  -0.730  -1.926  1.00  0.00           H  
HETATM  111  H45 UNL     1      -3.325  -2.529   0.175  1.00  0.00           H  
HETATM  112  H46 UNL     1      -0.737  -0.957  -1.463  1.00  0.00           H  
HETATM  113  H47 UNL     1      -1.040  -0.876   0.289  1.00  0.00           H  
HETATM  114  H48 UNL     1      -1.229   2.110  -2.748  1.00  0.00           H  
HETATM  115  H49 UNL     1      -1.503   0.371  -2.939  1.00  0.00           H  
HETATM  116  H50 UNL     1      -2.818   1.495  -2.266  1.00  0.00           H  
HETATM  117  H51 UNL     1       0.296   2.210  -1.742  1.00  0.00           H  
HETATM  118  H52 UNL     1       1.071  -0.578  -0.761  1.00  0.00           H  
HETATM  119  H53 UNL     1       0.715   0.053  -2.390  1.00  0.00           H  
HETATM  120  H54 UNL     1       3.132  -0.264  -1.638  1.00  0.00           H  
HETATM  121  H55 UNL     1       2.673   1.160  -2.567  1.00  0.00           H  
HETATM  122  H56 UNL     1       2.532   3.059  -2.004  1.00  0.00           H  
HETATM  123  H57 UNL     1       2.839   3.722  -0.328  1.00  0.00           H  
HETATM  124  H58 UNL     1       4.178   3.212  -1.369  1.00  0.00           H  
HETATM  125  H59 UNL     1       4.909   2.218   0.340  1.00  0.00           H  
HETATM  126  H60 UNL     1       4.671  -0.777  -0.231  1.00  0.00           H  
HETATM  127  H61 UNL     1       5.862   0.408  -1.961  1.00  0.00           H  
HETATM  128  H62 UNL     1       7.109  -0.272  -0.892  1.00  0.00           H  
HETATM  129  H63 UNL     1       6.617   1.511  -0.797  1.00  0.00           H  
HETATM  130  H64 UNL     1       9.630  -1.562   3.130  1.00  0.00           H  
HETATM  131  H65 UNL     1      10.979  -0.433   3.180  1.00  0.00           H  
HETATM  132  H66 UNL     1      11.322  -1.929   1.683  1.00  0.00           H  
HETATM  133  H67 UNL     1      10.895  -0.001  -1.645  1.00  0.00           H  
HETATM  134  H68 UNL     1      13.302   0.519  -1.512  1.00  0.00           H  
HETATM  135  H69 UNL     1      13.689  -1.238  -1.568  1.00  0.00           H  
HETATM  136  H70 UNL     1      13.707   0.128  -3.569  1.00  0.00           H  
HETATM  137  H71 UNL     1      11.822  -2.886  -1.621  1.00  0.00           H  
HETATM  138  H72 UNL     1      10.533  -1.217  -3.595  1.00  0.00           H  
HETATM  139  H73 UNL     1       9.137  -1.428  -1.466  1.00  0.00           H  
HETATM  140  H74 UNL     1       9.084  -3.401  -2.780  1.00  0.00           H  
HETATM  141  H75 UNL     1       9.012  -2.638   0.683  1.00  0.00           H  
HETATM  142  H76 UNL     1      10.739  -4.269  -0.515  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   54   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6    7   52
CONECT    6   75
CONECT    7    8
CONECT    8    9   51   76
CONECT    9   10   77   78
CONECT   10   11   49   79
CONECT   11   12   46   80
CONECT   12   13   81   82
CONECT   13   14   15   83
CONECT   14   84
CONECT   15   16   44   85
CONECT   16   17   86   87
CONECT   17   18   41   88
CONECT   18   19
CONECT   19   20   39   89
CONECT   20   21
CONECT   21   22   24   90
CONECT   22   23   91   92
CONECT   23   93
CONECT   24   25   37   94
CONECT   25   26
CONECT   26   27   35   95
CONECT   27   28
CONECT   28   29   31   96
CONECT   29   30   97   98
CONECT   30   99
CONECT   31   32   33  100
CONECT   32  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36  104
CONECT   36  105
CONECT   37   38   39  106
CONECT   38  107
CONECT   39   40  108
CONECT   40  109
CONECT   41   42   43  110
CONECT   42  111
CONECT   43   44  112  113
CONECT   44   45   46
CONECT   45  114  115  116
CONECT   46   47  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50   51
CONECT   50  122  123  124
CONECT   51   52  125
CONECT   52   53  126
CONECT   53  127  128  129
CONECT   54   55  130  131
CONECT   55   56
CONECT   56   57   65  132
CONECT   57   58
CONECT   58   59   61  133
CONECT   59   60  134  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64   65  139
CONECT   64  140
CONECT   65   66  141
CONECT   66  142
END
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SMILES for HMDB0031880 (Ampeloside Bf2)

CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031880 (Ampeloside Bf2)

InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H76O21
Average Molecular Weight953.0723
Monoisotopic Molecular Weight952.487909494
IUPAC Name16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol
Traditional Name16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,15,19-triol
CAS Registry Number118543-10-5
SMILES
CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1-4H3
InChI KeyUTRJXEOCVQXSFY-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 ParentsNot Available
SubstituentsNot Available
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 Solubility1.79 g/LALOGPS
logP-1.7ALOGPS
logP-3.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area347.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity223.12 m³·mol⁻¹ChemAxon
Polarizability101.11 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+296.10430932474
DeepCCS[M-H]-294.27930932474
DeepCCS[M-2H]-327.89930932474
DeepCCS[M+Na]+301.7130932474
AllCCS[M+H]+289.232859911
AllCCS[M+H-H2O]+289.832859911
AllCCS[M+NH4]+288.732859911
AllCCS[M+Na]+288.532859911
AllCCS[M-H]-289.932859911
AllCCS[M+Na-2H]-295.932859911
AllCCS[M+HCOO]-302.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 10V, Positive-QTOFsplash10-022i-0000107907-56c29f66640e6315694e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 20V, Positive-QTOFsplash10-03mi-0100309501-c1e392c1ac5de81790bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 40V, Positive-QTOFsplash10-03mi-1310309301-e2af6b5f0a1c8dc33b902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 10V, Negative-QTOFsplash10-0kcr-0211006419-c2bb2037fd049b43ab7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 20V, Negative-QTOFsplash10-05e9-2501109515-a4173761978fdbf77fd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 40V, Negative-QTOFsplash10-004i-4600029100-a49ae831915ca65a53732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 10V, Positive-QTOFsplash10-0w9a-0500000509-79d52ff35f69d8e7e84f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 20V, Positive-QTOFsplash10-0h93-6903116505-dd363e17822e27a7a60e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 40V, Positive-QTOFsplash10-01ow-9400002040-692099b1286165df96762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 10V, Negative-QTOFsplash10-0udi-0100000309-03fb4e8aeab3232c1de42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 20V, Negative-QTOFsplash10-0pbc-9300000465-b1f536e0a7c36175b0ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ampeloside Bf2 40V, Negative-QTOFsplash10-0a4i-9100012000-aa7b9c4b5b34863b8ba62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB008565
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14187146
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.