Hmdb loader

Showing metabocard for Basellasaponin D (HMDB0039402)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:50:51 UTC
Update Date2022-03-07 02:56:11 UTC
HMDB IDHMDB0039402
Secondary Accession Numbers
  • HMDB39402
Metabolite Identification
Common NameBasellasaponin D
DescriptionBasellasaponin D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Basellasaponin D.
Structure
Data?1563863368
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039402 (Basellasaponin D)


  Mrv0541 05061311062D          

 69 76  0  0  0  0            999 V2000
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    5.8732    1.1946    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 HMDB0039402 (Basellasaponin D)

HMDB0039402
     RDKit          3D
Basellasaponin D
137144  0  0  0  0  0  0  0  0999 V2000
   -7.0002   -2.0481    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -1.8772    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.1751    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8713   -0.0469    1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2100   -1.8045    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -3.2215    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -3.1789    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068   -2.0784    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -1.3472   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8827   -0.2141   -1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.4305   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1904    1.7791   -5.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7926    0.7784    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -0.4718    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.8717    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5245   -1.1062    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -2.4761    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6464    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.7947    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.4292    2.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.0761    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -1.0814    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -2.7187    4.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039   -1.0326    4.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0059    3.7405   -5.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343    3.2453   -4.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5098    1.2964   -3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1511    2.2595   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039402 (Basellasaponin D)


  Mrv0541 05061311062D          

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M  END
> <DATABASE_ID>
HMDB0039402

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O)OC1OC(C2OC(O)(C(OCC(O)=O)OC2C1O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)

> <INCHI_KEY>
XRPQKQDVGUZFQR-UHFFFAOYSA-N

> <FORMULA>
C47H68O22

> <MOLECULAR_WEIGHT>
985.0296

> <EXACT_MASS>
984.42022386

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
99.9263499521852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.591955537666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9365288152016342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2580585775375313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955565466018151

> <JCHEM_POLAR_SURFACE_AREA>
352.2600000000001

> <JCHEM_REFRACTIVITY>
226.82500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039402 (Basellasaponin D)

HMDB0039402
     RDKit          3D
Basellasaponin D
137144  0  0  0  0  0  0  0  0999 V2000
   -7.0002   -2.0481    4.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -1.8772    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9868   -1.1751    2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8713   -0.0469    1.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2100   -1.8045    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -3.2215    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -3.1789    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068   -2.0784    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914   -1.3472   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4355   -1.7832   -0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827   -0.2141   -1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589    0.4305   -2.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.6140   -3.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    1.8042   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1904    1.7791   -5.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168    3.0237   -5.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306    2.2751   -3.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7724    1.4085   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927    2.5585   -2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9933    3.9102   -1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166    1.7680   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827    2.4952   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -2.6840   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -2.3417   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -2.0349    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -3.2940    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.8824    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    0.3128    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    0.6889    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.4188    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -0.0825    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    0.3037   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    1.2313    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    1.4599    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.5216    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004    0.7247    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    1.4454    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    2.5826    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    2.1131   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    3.2639   -1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    3.0473   -3.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    4.5742   -1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.0789   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    1.5085   -2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    1.2966   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9471    2.3351   -2.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.0433   -2.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    0.0698   -3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -1.1672   -2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    1.4155   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6326    2.5551   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.2478   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    3.4596    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0068    3.3087    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526    4.7149   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    1.4615    0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7387    0.7127    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    0.7784    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247   -0.4718    2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.8717    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.6844    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.4291    2.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.1062    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -2.4761    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6464    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341   -1.7947    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.4292    2.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.0761    1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -1.0814    2.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -2.7187    4.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039   -1.0326    4.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823   -2.3840    4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8760   -1.6710    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072   -3.6919    2.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4651   -3.8528    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -3.2488    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440   -4.1933    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7002   -0.1448   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    2.5783   -3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786    1.4626   -5.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018    1.0516   -5.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0059    3.7405   -5.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9343    3.2453   -4.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5098    1.2964   -3.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1511    2.2595   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032    4.2320   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6203    1.4968   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    1.8801   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -3.8169   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -2.4880   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -1.4471   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -3.1813   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.9944    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -3.1121    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -3.9421    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    1.0954    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    1.5477    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    1.1977    2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.3737    2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.3972   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.4772   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.2819   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    2.0314    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    1.1815    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.1096   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    2.5002    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.9847    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.7829    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    1.6617   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    5.3705   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655    0.1188   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6066    2.3148   -3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0142   -1.9074   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    0.5475   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    1.5983   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9742    1.6882    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6674    5.3598   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -0.3635    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    1.4113    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217   -0.8954    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759   -1.9195    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -1.0126   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -2.5501   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -1.0804    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -2.5243    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.9970    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.2975   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -2.4094    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -3.2873    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8367   -1.4024    3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267   -0.0389    3.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039402 (Basellasaponin D)

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       8.640  -2.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.619  -2.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.642   7.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.963   2.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.965  -0.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.652   1.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.631   3.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.297   3.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.297  -1.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.296   0.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.630   1.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.631  -0.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.966   5.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.298   0.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.966   3.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.632   1.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.298   5.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.300   0.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.040  -3.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.965   3.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.298   3.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.967  -0.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.963  -0.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.297   1.460   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.296  -0.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.373  -3.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.967  -1.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.633  -2.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.299  -1.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.295  -1.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.961  -0.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.961   0.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.295   1.460   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.295   3.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.299  -0.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.629  -0.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.622   7.259   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.233   2.137   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.966   2.230   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.294  -0.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.630  -1.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.632   6.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.963   0.690   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.965   1.460   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.631   0.690   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.632   3.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.294   0.690   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.634  -0.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.707  -3.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.373  -5.470   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.300  -2.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.633  -3.930   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      18.966  -2.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.295  -3.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.629   3.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.961   3.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.095   8.707   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      20.138   6.992   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.757   3.317   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.749   2.404   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      20.299   3.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.223   0.422   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.040  -1.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.633   0.690   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.962  -1.620   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.629   0.690   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.628  -1.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.966   0.690   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.628   1.460   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7    8   20                                                       
CONECT    8    7   24                                                       
CONECT    9   12   23                                                       
CONECT   10   11   25                                                       
CONECT   11   10   43                                                       
CONECT   12    9   45                                                       
CONECT   13   15   42                                                       
CONECT   14   16   44                                                       
CONECT   15   13   46                                                       
CONECT   16   14   46                                                       
CONECT   17   21   42                                                       
CONECT   18   22   48                                                       
CONECT   19   26   63                                                       
CONECT   20    7   21   44                                                  
CONECT   21   17   20   46                                                  
CONECT   22   18   27   64                                                  
CONECT   23    9   41   43                                                  
CONECT   24    8   43   45                                                  
CONECT   25   10   41   65                                                  
CONECT   26   19   49   50                                                  
CONECT   27   22   28   51                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28   35   53                                                  
CONECT   30   31   36   54                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   66                                                  
CONECT   34   33   55   56                                                  
CONECT   35   29   64   68                                                  
CONECT   36   30   65   66                                                  
CONECT   37   42   57   58                                                  
CONECT   38   47   59   60                                                  
CONECT   39   46   61   68                                                  
CONECT   40   47   63   67                                                  
CONECT   41    1    2   23   25                                             
CONECT   42    3   13   17   37                                             
CONECT   43    4   11   23   24                                             
CONECT   44    5   14   20   45                                             
CONECT   45    6   12   24   44                                             
CONECT   46   15   16   21   39                                             
CONECT   47   38   40   62   69                                             
CONECT   48   18                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   34                                                            
CONECT   56   34                                                            
CONECT   57   37                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   47                                                            
CONECT   63   19   40                                                       
CONECT   64   22   35                                                       
CONECT   65   25   36                                                       
CONECT   66   33   36                                                       
CONECT   67   31   40                                                       
CONECT   68   35   39                                                       
CONECT   69   32   47                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
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3D PDB for HMDB0039402 (Basellasaponin D)

COMPND    HMDB0039402
HETATM    1  C1  UNL     1      -7.000  -2.048   4.450  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.790  -1.877   2.952  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.987  -1.175   2.443  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.871  -0.047   1.929  1.00  0.00           O  
HETATM    5  O2  UNL     1      -9.210  -1.805   2.560  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.563  -3.221   2.383  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.281  -3.179   0.936  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.407  -2.078   0.418  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.291  -1.347  -0.582  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.435  -1.783  -0.829  1.00  0.00           O  
HETATM   11  O4  UNL     1      -5.883  -0.214  -1.233  1.00  0.00           O  
HETATM   12  C8  UNL     1      -6.759   0.430  -2.156  1.00  0.00           C  
HETATM   13  O5  UNL     1      -6.116   0.614  -3.352  1.00  0.00           O  
HETATM   14  C9  UNL     1      -6.411   1.804  -3.959  1.00  0.00           C  
HETATM   15  C10 UNL     1      -6.190   1.779  -5.458  1.00  0.00           C  
HETATM   16  O6  UNL     1      -6.517   3.024  -5.998  1.00  0.00           O  
HETATM   17  C11 UNL     1      -7.831   2.275  -3.737  1.00  0.00           C  
HETATM   18  O7  UNL     1      -8.772   1.408  -4.235  1.00  0.00           O  
HETATM   19  C12 UNL     1      -8.093   2.558  -2.286  1.00  0.00           C  
HETATM   20  O8  UNL     1      -7.993   3.910  -1.968  1.00  0.00           O  
HETATM   21  C13 UNL     1      -7.117   1.768  -1.479  1.00  0.00           C  
HETATM   22  O9  UNL     1      -5.983   2.495  -1.170  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.326  -2.684  -0.428  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.920  -2.342  -0.188  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.564  -2.035   1.259  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.953  -3.294   2.012  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.471  -0.882   1.505  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.960   0.313   1.740  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.523   0.689   1.793  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.586  -0.419   1.535  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.472  -0.082   0.467  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.136   0.304  -0.856  1.00  0.00           C  
HETATM   33  C24 UNL     1       1.095   1.231   0.983  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.377   1.460   0.188  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.367   0.522   0.915  1.00  0.00           C  
HETATM   36  O10 UNL     1       4.600   0.725   0.354  1.00  0.00           O  
HETATM   37  C27 UNL     1       5.474   1.445   1.122  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.811   2.583   0.356  1.00  0.00           O  
HETATM   39  C28 UNL     1       6.016   2.113  -0.933  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.281   3.264  -1.827  1.00  0.00           C  
HETATM   41  O12 UNL     1       6.497   3.047  -3.042  1.00  0.00           O  
HETATM   42  O13 UNL     1       6.301   4.574  -1.380  1.00  0.00           O  
HETATM   43  C30 UNL     1       7.119   1.079  -1.037  1.00  0.00           C  
HETATM   44  O14 UNL     1       7.979   1.508  -2.004  1.00  0.00           O  
HETATM   45  C31 UNL     1       9.314   1.297  -1.845  1.00  0.00           C  
HETATM   46  O15 UNL     1       9.947   2.335  -2.597  1.00  0.00           O  
HETATM   47  C32 UNL     1       9.791   0.043  -2.494  1.00  0.00           C  
HETATM   48  O16 UNL     1      10.592   0.070  -3.448  1.00  0.00           O  
HETATM   49  O17 UNL     1       9.335  -1.167  -2.026  1.00  0.00           O  
HETATM   50  C33 UNL     1       9.834   1.416  -0.451  1.00  0.00           C  
HETATM   51  O18 UNL     1      10.633   2.555  -0.349  1.00  0.00           O  
HETATM   52  C34 UNL     1      11.944   2.248  -0.058  1.00  0.00           C  
HETATM   53  C35 UNL     1      12.795   3.460   0.044  1.00  0.00           C  
HETATM   54  O19 UNL     1      14.007   3.309   0.300  1.00  0.00           O  
HETATM   55  O20 UNL     1      12.253   4.715  -0.143  1.00  0.00           O  
HETATM   56  O21 UNL     1       8.882   1.461   0.544  1.00  0.00           O  
HETATM   57  C36 UNL     1       7.739   0.713   0.268  1.00  0.00           C  
HETATM   58  C37 UNL     1       6.793   0.778   1.417  1.00  0.00           C  
HETATM   59  O22 UNL     1       6.625  -0.472   2.056  1.00  0.00           O  
HETATM   60  C38 UNL     1       2.869  -0.872   0.922  1.00  0.00           C  
HETATM   61  C39 UNL     1       3.872  -1.684   0.077  1.00  0.00           C  
HETATM   62  C40 UNL     1       3.038  -1.429   2.328  1.00  0.00           C  
HETATM   63  C41 UNL     1       1.525  -1.106   0.329  1.00  0.00           C  
HETATM   64  C42 UNL     1       1.102  -2.476   0.887  1.00  0.00           C  
HETATM   65  C43 UNL     1      -0.349  -2.646   0.514  1.00  0.00           C  
HETATM   66  C44 UNL     1      -1.134  -1.795   1.501  1.00  0.00           C  
HETATM   67  C45 UNL     1      -0.815  -2.429   2.876  1.00  0.00           C  
HETATM   68  C46 UNL     1      -4.966  -1.076   1.414  1.00  0.00           C  
HETATM   69  C47 UNL     1      -5.523  -1.081   2.771  1.00  0.00           C  
HETATM   70  H1  UNL     1      -7.865  -2.719   4.594  1.00  0.00           H  
HETATM   71  H2  UNL     1      -7.304  -1.033   4.835  1.00  0.00           H  
HETATM   72  H3  UNL     1      -6.082  -2.384   4.933  1.00  0.00           H  
HETATM   73  H4  UNL     1      -9.876  -1.671   1.811  1.00  0.00           H  
HETATM   74  H5  UNL     1      -5.707  -3.692   2.922  1.00  0.00           H  
HETATM   75  H6  UNL     1      -7.465  -3.853   2.545  1.00  0.00           H  
HETATM   76  H7  UNL     1      -7.285  -3.249   0.409  1.00  0.00           H  
HETATM   77  H8  UNL     1      -5.844  -4.193   0.669  1.00  0.00           H  
HETATM   78  H9  UNL     1      -7.700  -0.145  -2.219  1.00  0.00           H  
HETATM   79  H10 UNL     1      -5.738   2.578  -3.526  1.00  0.00           H  
HETATM   80  H11 UNL     1      -5.179   1.463  -5.745  1.00  0.00           H  
HETATM   81  H12 UNL     1      -6.902   1.052  -5.928  1.00  0.00           H  
HETATM   82  H13 UNL     1      -6.006   3.740  -5.549  1.00  0.00           H  
HETATM   83  H14 UNL     1      -7.934   3.245  -4.294  1.00  0.00           H  
HETATM   84  H15 UNL     1      -9.510   1.296  -3.578  1.00  0.00           H  
HETATM   85  H16 UNL     1      -9.151   2.260  -2.069  1.00  0.00           H  
HETATM   86  H17 UNL     1      -8.703   4.232  -1.387  1.00  0.00           H  
HETATM   87  H18 UNL     1      -7.620   1.497  -0.514  1.00  0.00           H  
HETATM   88  H19 UNL     1      -5.193   1.880  -1.298  1.00  0.00           H  
HETATM   89  H20 UNL     1      -4.417  -3.817  -0.428  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.478  -2.488  -1.543  1.00  0.00           H  
HETATM   91  H22 UNL     1      -2.633  -1.447  -0.774  1.00  0.00           H  
HETATM   92  H23 UNL     1      -2.291  -3.181  -0.583  1.00  0.00           H  
HETATM   93  H24 UNL     1      -3.586  -3.994   1.390  1.00  0.00           H  
HETATM   94  H25 UNL     1      -3.409  -3.112   2.996  1.00  0.00           H  
HETATM   95  H26 UNL     1      -2.072  -3.942   2.223  1.00  0.00           H  
HETATM   96  H27 UNL     1      -3.736   1.095   1.914  1.00  0.00           H  
HETATM   97  H28 UNL     1      -1.442   1.548   1.080  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.405   1.198   2.799  1.00  0.00           H  
HETATM   99  H30 UNL     1       0.109  -0.374   2.451  1.00  0.00           H  
HETATM  100  H31 UNL     1       0.078  -0.397  -1.684  1.00  0.00           H  
HETATM  101  H32 UNL     1      -1.212   0.477  -0.819  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.275   1.282  -1.261  1.00  0.00           H  
HETATM  103  H34 UNL     1       0.388   2.031   0.752  1.00  0.00           H  
HETATM  104  H35 UNL     1       1.320   1.181   2.044  1.00  0.00           H  
HETATM  105  H36 UNL     1       2.327   1.110  -0.837  1.00  0.00           H  
HETATM  106  H37 UNL     1       2.680   2.500   0.346  1.00  0.00           H  
HETATM  107  H38 UNL     1       3.394   0.985   1.947  1.00  0.00           H  
HETATM  108  H39 UNL     1       5.031   1.783   2.092  1.00  0.00           H  
HETATM  109  H40 UNL     1       5.062   1.662  -1.262  1.00  0.00           H  
HETATM  110  H41 UNL     1       6.411   5.371  -1.959  1.00  0.00           H  
HETATM  111  H42 UNL     1       6.666   0.119  -1.440  1.00  0.00           H  
HETATM  112  H43 UNL     1       9.607   2.315  -3.525  1.00  0.00           H  
HETATM  113  H44 UNL     1       9.014  -1.907  -2.670  1.00  0.00           H  
HETATM  114  H45 UNL     1      10.514   0.548  -0.260  1.00  0.00           H  
HETATM  115  H46 UNL     1      12.354   1.598  -0.863  1.00  0.00           H  
HETATM  116  H47 UNL     1      11.974   1.688   0.905  1.00  0.00           H  
HETATM  117  H48 UNL     1      12.667   5.360  -0.806  1.00  0.00           H  
HETATM  118  H49 UNL     1       8.090  -0.363   0.229  1.00  0.00           H  
HETATM  119  H50 UNL     1       7.249   1.411   2.241  1.00  0.00           H  
HETATM  120  H51 UNL     1       7.522  -0.895   2.072  1.00  0.00           H  
HETATM  121  H52 UNL     1       4.776  -1.920   0.639  1.00  0.00           H  
HETATM  122  H53 UNL     1       4.161  -1.013  -0.760  1.00  0.00           H  
HETATM  123  H54 UNL     1       3.379  -2.550  -0.409  1.00  0.00           H  
HETATM  124  H55 UNL     1       2.306  -1.080   3.049  1.00  0.00           H  
HETATM  125  H56 UNL     1       3.233  -2.524   2.323  1.00  0.00           H  
HETATM  126  H57 UNL     1       4.024  -0.997   2.679  1.00  0.00           H  
HETATM  127  H58 UNL     1       1.670  -1.298  -0.776  1.00  0.00           H  
HETATM  128  H59 UNL     1       1.244  -2.409   1.962  1.00  0.00           H  
HETATM  129  H60 UNL     1       1.672  -3.287   0.400  1.00  0.00           H  
HETATM  130  H61 UNL     1      -0.453  -2.379  -0.522  1.00  0.00           H  
HETATM  131  H62 UNL     1      -0.580  -3.722   0.627  1.00  0.00           H  
HETATM  132  H63 UNL     1      -0.294  -3.385   2.803  1.00  0.00           H  
HETATM  133  H64 UNL     1      -1.668  -2.385   3.568  1.00  0.00           H  
HETATM  134  H65 UNL     1      -0.042  -1.776   3.412  1.00  0.00           H  
HETATM  135  H66 UNL     1      -5.298  -0.056   0.997  1.00  0.00           H  
HETATM  136  H67 UNL     1      -4.837  -1.402   3.578  1.00  0.00           H  
HETATM  137  H68 UNL     1      -5.827  -0.039   3.137  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    6   69
CONECT    3    4    4    5
CONECT    5   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   23   68
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   21   78
CONECT   13   14
CONECT   14   15   17   79
CONECT   15   16   80   81
CONECT   16   82
CONECT   17   18   19   83
CONECT   18   84
CONECT   19   20   21   85
CONECT   20   86
CONECT   21   22   87
CONECT   22   88
CONECT   23   24   89   90
CONECT   24   25   91   92
CONECT   25   26   27   66
CONECT   26   93   94   95
CONECT   27   28   28   68
CONECT   28   29   96
CONECT   29   30   97   98
CONECT   30   31   66   99
CONECT   31   32   33   63
CONECT   32  100  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36   60  107
CONECT   36   37
CONECT   37   38   58  108
CONECT   38   39
CONECT   39   40   43  109
CONECT   40   41   41   42
CONECT   42  110
CONECT   43   44   57  111
CONECT   44   45
CONECT   45   46   47   50
CONECT   46  112
CONECT   47   48   48   49
CONECT   49  113
CONECT   50   51   56  114
CONECT   51   52
CONECT   52   53  115  116
CONECT   53   54   54   55
CONECT   55  117
CONECT   56   57
CONECT   57   58  118
CONECT   58   59  119
CONECT   59  120
CONECT   60   61   62   63
CONECT   61  121  122  123
CONECT   62  124  125  126
CONECT   63   64  127
CONECT   64   65  128  129
CONECT   65   66  130  131
CONECT   66   67
CONECT   67  132  133  134
CONECT   68   69  135
CONECT   69  136  137
END
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SMILES for HMDB0039402 (Basellasaponin D)

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O)OC1OC(C2OC(O)(C(OCC(O)=O)OC2C1O)C(O)=O)C(O)=O
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INCHI for HMDB0039402 (Basellasaponin D)

InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-Basellasaponin DHMDB
7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylateGenerator
Chemical FormulaC47H68O22
Average Molecular Weight985.0296
Monoisotopic Molecular Weight984.42022386
IUPAC Name7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Traditional Name7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
CAS Registry Number354552-06-0
SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O)OC1OC(C2OC(O)(C(OCC(O)=O)OC2C1O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)
InChI KeyXRPQKQDVGUZFQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Pentacarboxylic acid or derivatives
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Pyranodioxin
  • Para-dioxane
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point215 - 217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.095 g/LALOGPS
logP2.08ALOGPS
logP2.59ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area352.26 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity226.82 m³·mol⁻¹ChemAxon
Polarizability99.93 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-2H]-318.61830932474
DeepCCS[M+Na]+292.87330932474
AllCCS[M+H]+293.932859911
AllCCS[M+H-H2O]+294.332859911
AllCCS[M+NH4]+293.532859911
AllCCS[M+Na]+293.432859911
AllCCS[M-H]-261.932859911
AllCCS[M+Na-2H]-267.932859911
AllCCS[M+HCOO]-274.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 10V, Positive-QTOFsplash10-0aor-1200405197-9fd79c5b929009811c3c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 20V, Positive-QTOFsplash10-057r-9200508021-f45fd8921589054c225b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 40V, Positive-QTOFsplash10-000i-1200905010-8993d3aa86fd58c159a52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 10V, Negative-QTOFsplash10-0gl9-1100002169-75424148d2ed0c8c6b822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 20V, Negative-QTOFsplash10-02dj-5400109444-89eab5bf09361176f9442015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 40V, Negative-QTOFsplash10-002b-7700029100-e168caa22c4cb81d006a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 10V, Positive-QTOFsplash10-000i-0000101249-452e8de2f279cc0381492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 20V, Positive-QTOFsplash10-002r-1401300926-a46ef220af24663dbdef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 40V, Positive-QTOFsplash10-01b9-0312906012-1b40bab7433509a2ddc72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 10V, Negative-QTOFsplash10-03gi-5200000449-7ce7a1ce9e2dfa12839e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 20V, Negative-QTOFsplash10-057i-9100000184-0e843e9e70e3e6793f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Basellasaponin D 40V, Negative-QTOFsplash10-0adm-9000001331-60be3e55ec4453a827622021-09-22Wishart 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 IDFDB018976
KNApSAcK IDC00032758
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85203881
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1876951
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.