Hmdb loader

Showing metabocard for Phytolaccasaponin B (HMDB0034638)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:31:45 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034638
Secondary Accession Numbers
  • HMDB34638
Metabolite Identification
Common NamePhytolaccasaponin B
DescriptionPhytolaccasaponin B 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 Phytolaccasaponin B.
Structure
Data?1563862595
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034638 (Phytolaccasaponin B)


  Mrv0541 05061307582D          

 69 76  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034638 (Phytolaccasaponin B)

HMDB0034638
     RDKit          3D
Phytolaccasaponin B
145152  0  0  0  0  0  0  0  0999 V2000
   -9.7093   -2.2329    2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.9103    2.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -1.6963    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -1.7802    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416   -1.3511    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -2.5758    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831   -0.2037    2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148    1.0764    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.2126    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    1.6772   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9953    0.0071   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    0.2659   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.4378    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6814    1.7969   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.9059   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1865    1.4638   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034638 (Phytolaccasaponin B)


  Mrv0541 05061307582D          

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M  END
> <DATABASE_ID>
HMDB0034638

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3

> <INCHI_KEY>
UQCUBQIHIKJPHI-UHFFFAOYSA-N

> <FORMULA>
C48H76O21

> <MOLECULAR_WEIGHT>
989.1044

> <EXACT_MASS>
988.487909494

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
104.00011192929645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.6026591179999958

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196604171377452

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751273974374516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775726781342

> <JCHEM_POLAR_SURFACE_AREA>
341.5100000000001

> <JCHEM_REFRACTIVITY>
234.5423000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034638 (Phytolaccasaponin B)

HMDB0034638
     RDKit          3D
Phytolaccasaponin B
145152  0  0  0  0  0  0  0  0999 V2000
   -9.7093   -2.2329    2.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3199   -1.9103    2.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -1.6963    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605   -1.7802    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416   -1.3511    1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -2.5758    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831   -0.2037    2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148    1.0764    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.2126    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    1.6772   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    2.7115   -1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730    1.0017   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5475    1.4270   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7578    0.4194   -2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7782    0.6373   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5001    1.8677   -4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938    1.6225   -4.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0774    0.7022   -2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1601    0.9550   -3.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0292    1.7843   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2285    3.0592   -2.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7878    1.7730   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5935    3.0796   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    2.3749    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    2.0951    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    0.9093    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.2868    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -0.2446    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.4372    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.5058    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.6524    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -0.7498    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -1.2292    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.9333   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -1.9708   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -2.4762    0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.6197   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.7913   -0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -0.7656   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.1465   -1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834   -2.3429   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977   -1.8615   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2508   -1.2125   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5392   -1.7199   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -2.1337    0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023   -1.4019    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687   -1.1111    2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328   -0.4162    2.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785   -0.1365    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    0.8633    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4937    0.4415    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    1.4058   -0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985   -0.7280   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8471   -1.3150   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472   -0.7715   -2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891   -1.3780   -3.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    0.0071   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    0.2659   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    0.4378    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    0.4214    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.7969   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.9059   -0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708    0.4941    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    1.4638   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    1.8405    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.6660   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.8000   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920   -0.0129    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014   -1.2003    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0690   -2.8760    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3222   -1.3162    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8693   -2.8062    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5411   -2.2845    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -3.3383    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442   -2.9706    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -0.2654    3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -0.3245    3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326    1.9035    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2115    1.1934    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1292    2.3619   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8091   -0.2280   -3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3701    2.7789   -3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3389    2.0411   -4.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6561    2.3782   -4.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2448   -0.2574   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0118    0.7005   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8950    1.6363   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5373    3.6829   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8933    1.1190    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2723    3.0986    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    2.6147    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    3.2988    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    1.8789   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    2.9698    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    2.3926    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.1283    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.7922    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -2.3115    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.5780    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.2231    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -1.2262   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.4849    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -2.2358    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.4116    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.8985   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.9008    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -2.6679   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504   -3.0412    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -0.3948   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -0.5116   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327   -1.8793    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338   -3.4392   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -2.7140   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6408   -2.5896   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9524   -2.0636    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876   -0.4535    3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7370   -2.0548    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    0.5262    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9992   -0.2812    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790    1.6335    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    0.8004    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6828    1.2462   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4665   -0.3122   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8220   -2.0501   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.0669   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -2.3415   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8808    1.0015   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    1.1718   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    0.9942    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.5837    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.9665    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.8574   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    2.6407    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.5563    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    1.0340    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    0.9200   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    2.4226   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    2.7265   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    2.1858    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    1.8304   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    0.2212   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.2639   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.0956   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089   -1.0062   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   -2.1439   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 71  1  0
  1 72  1  0
  6 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  0
  7 77  1  0
  8 78  1  0
  8 79  1  0
 13 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
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 18 85  1  0
 19 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 24 92  1  0
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 39110  1  0
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 67141  1  0
 67142  1  0
 68143  1  0
 69144  1  0
 69145  1  0
M  END
Download

PDB for HMDB0034638 (Phytolaccasaponin B)

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      -7.130   2.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.302   4.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.115   8.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.757   6.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.778   4.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.238   4.060   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.072   8.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.468   8.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.168   5.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.548   8.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.398   6.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.088   8.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.858   4.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.842   4.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.152  -2.609   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.788  10.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.462   1.392   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.829   7.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.548   5.393   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.088   5.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.382   4.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.692  -2.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.248  10.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.392   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.842   6.727   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.468   5.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.462  -3.943   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.478  12.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.772   2.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.938  12.062   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.060   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.772  -2.609   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.168  10.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.152   5.393   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.462   4.060   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -1.275   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.938   9.394   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.845   3.533   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.628   8.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.398   4.060   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.072   5.393   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.382   6.727   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.778   6.727   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.238   6.727   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.858   6.727   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.382  -3.943   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -13.558  12.062   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.097   8.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.152   2.726   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.692  -5.276   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -11.248  13.395   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.312   2.726   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.772  -5.276   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.168  13.395   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.772   5.393   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.312  -2.609   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -6.628  10.728   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -9.112   2.016   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.858   9.394   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.024   4.523   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.692   2.726   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.462  -1.275   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -10.478   9.394   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.772   0.058   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.692   5.393   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.168   8.061   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.778   8.267   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.636   5.239   0.000  0.00  0.00           C+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   61                                                            
CONECT    5    6   19                                                       
CONECT    6    5   26                                                       
CONECT    7    8   25                                                       
CONECT    8    7   45                                                       
CONECT    9   11   41                                                       
CONECT   10   12   44                                                       
CONECT   11    9   46                                                       
CONECT   12   10   46                                                       
CONECT   13   20   41                                                       
CONECT   14   21   42                                                       
CONECT   15   22   47                                                       
CONECT   16   23   48                                                       
CONECT   17   24   62                                                       
CONECT   18   43   49                                                       
CONECT   19    5   20   44                                                  
CONECT   20   13   19   46                                                  
CONECT   21   14   35   50                                                  
CONECT   22   15   27   63                                                  
CONECT   23   16   28   64                                                  
CONECT   24   17   29   65                                                  
CONECT   25    7   42   43                                                  
CONECT   26    6   42   45                                                  
CONECT   27   22   30   51                                                  
CONECT   28   23   31   52                                                  
CONECT   29   24   32   53                                                  
CONECT   30   27   33   54                                                  
CONECT   31   28   34   55                                                  
CONECT   32   29   36   56                                                  
CONECT   33   30   37   57                                                  
CONECT   34   31   38   58                                                  
CONECT   35   21   43   66                                                  
CONECT   36   32   62   66                                                  
CONECT   37   33   63   65                                                  
CONECT   38   34   64   67                                                  
CONECT   39   41   59   61                                                  
CONECT   40   46   60   67                                                  
CONECT   41    1    9   13   39                                             
CONECT   42    2   14   25   26                                             
CONECT   43    3   18   25   35                                             
CONECT   44   10   19   45   68                                             
CONECT   45    8   26   44   69                                             
CONECT   46   11   12   20   40                                             
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   21                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61    4   39                                                       
CONECT   62   17   36                                                       
CONECT   63   22   37                                                       
CONECT   64   23   38                                                       
CONECT   65   24   37                                                       
CONECT   66   35   36                                                       
CONECT   67   38   40                                                       
CONECT   68   44                                                            
CONECT   69   45                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
Download

3D PDB for HMDB0034638 (Phytolaccasaponin B)

COMPND    HMDB0034638
HETATM    1  C1  UNL     1      -9.709  -2.233   2.734  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.320  -1.910   2.888  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.611  -1.696   1.739  1.00  0.00           C  
HETATM    4  O2  UNL     1      -8.161  -1.780   0.615  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.142  -1.351   1.749  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.484  -2.576   2.399  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.883  -0.204   2.669  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.115   1.076   1.946  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.349   1.213   0.648  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.386   1.677  -0.355  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.223   2.712  -1.056  1.00  0.00           O  
HETATM   12  O4  UNL     1      -7.573   1.002  -0.566  1.00  0.00           O  
HETATM   13  C9  UNL     1      -8.547   1.427  -1.501  1.00  0.00           C  
HETATM   14  O5  UNL     1      -8.758   0.419  -2.408  1.00  0.00           O  
HETATM   15  C10 UNL     1      -9.778   0.637  -3.302  1.00  0.00           C  
HETATM   16  C11 UNL     1      -9.500   1.868  -4.126  1.00  0.00           C  
HETATM   17  O6  UNL     1      -8.294   1.622  -4.801  1.00  0.00           O  
HETATM   18  C12 UNL     1     -11.077   0.702  -2.571  1.00  0.00           C  
HETATM   19  O7  UNL     1     -12.160   0.955  -3.411  1.00  0.00           O  
HETATM   20  C13 UNL     1     -11.029   1.784  -1.536  1.00  0.00           C  
HETATM   21  O8  UNL     1     -11.228   3.059  -2.112  1.00  0.00           O  
HETATM   22  C14 UNL     1      -9.788   1.773  -0.703  1.00  0.00           C  
HETATM   23  O9  UNL     1      -9.593   3.080  -0.230  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.367   2.375   0.762  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.069   2.095   0.044  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.359   0.909   0.715  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.143   1.287   2.132  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.301  -0.245   0.518  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.756  -1.437   0.686  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.325  -1.506   1.040  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.462  -0.652   0.129  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.986  -0.750   0.537  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.980  -1.229   2.006  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.594  -1.933  -0.190  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.048  -1.971  -0.271  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.571  -2.476   0.914  1.00  0.00           O  
HETATM   37  C27 UNL     1       3.719  -0.620  -0.509  1.00  0.00           C  
HETATM   38  O11 UNL     1       5.104  -0.791  -0.427  1.00  0.00           O  
HETATM   39  C28 UNL     1       5.731  -0.766  -1.641  1.00  0.00           C  
HETATM   40  O12 UNL     1       6.118  -2.146  -1.830  1.00  0.00           O  
HETATM   41  C29 UNL     1       7.183  -2.343  -0.964  1.00  0.00           C  
HETATM   42  C30 UNL     1       8.498  -1.861  -1.594  1.00  0.00           C  
HETATM   43  O13 UNL     1       9.251  -1.212  -0.669  1.00  0.00           O  
HETATM   44  C31 UNL     1      10.539  -1.720  -0.470  1.00  0.00           C  
HETATM   45  O14 UNL     1      10.605  -2.134   0.812  1.00  0.00           O  
HETATM   46  C32 UNL     1      11.202  -1.402   1.753  1.00  0.00           C  
HETATM   47  C33 UNL     1      10.169  -1.111   2.855  1.00  0.00           C  
HETATM   48  O15 UNL     1       9.133  -0.416   2.227  1.00  0.00           O  
HETATM   49  C34 UNL     1      11.879  -0.137   1.438  1.00  0.00           C  
HETATM   50  O16 UNL     1      11.691   0.863   2.399  1.00  0.00           O  
HETATM   51  C35 UNL     1      11.494   0.442   0.119  1.00  0.00           C  
HETATM   52  O17 UNL     1      12.392   1.406  -0.310  1.00  0.00           O  
HETATM   53  C36 UNL     1      11.598  -0.728  -0.871  1.00  0.00           C  
HETATM   54  O18 UNL     1      12.847  -1.315  -0.682  1.00  0.00           O  
HETATM   55  C37 UNL     1       8.047  -0.771  -2.588  1.00  0.00           C  
HETATM   56  O19 UNL     1       7.489  -1.378  -3.688  1.00  0.00           O  
HETATM   57  C38 UNL     1       6.995   0.007  -1.773  1.00  0.00           C  
HETATM   58  O20 UNL     1       7.639   0.266  -0.549  1.00  0.00           O  
HETATM   59  C39 UNL     1       3.246   0.438   0.378  1.00  0.00           C  
HETATM   60  C40 UNL     1       3.950   0.421   1.742  1.00  0.00           C  
HETATM   61  C41 UNL     1       3.681   1.797  -0.195  1.00  0.00           C  
HETATM   62  O21 UNL     1       5.073   1.906  -0.263  1.00  0.00           O  
HETATM   63  C42 UNL     1       1.771   0.494   0.516  1.00  0.00           C  
HETATM   64  C43 UNL     1       1.186   1.464  -0.483  1.00  0.00           C  
HETATM   65  C44 UNL     1      -0.181   1.840   0.136  1.00  0.00           C  
HETATM   66  C45 UNL     1      -1.065   0.666  -0.075  1.00  0.00           C  
HETATM   67  C46 UNL     1      -1.529   0.800  -1.544  1.00  0.00           C  
HETATM   68  C47 UNL     1      -4.692  -0.013   0.155  1.00  0.00           C  
HETATM   69  C48 UNL     1      -5.601  -1.200   0.374  1.00  0.00           C  
HETATM   70  H1  UNL     1     -10.069  -2.876   3.540  1.00  0.00           H  
HETATM   71  H2  UNL     1     -10.322  -1.316   2.637  1.00  0.00           H  
HETATM   72  H3  UNL     1      -9.869  -2.806   1.775  1.00  0.00           H  
HETATM   73  H4  UNL     1      -4.541  -2.284   2.880  1.00  0.00           H  
HETATM   74  H5  UNL     1      -5.266  -3.338   1.599  1.00  0.00           H  
HETATM   75  H6  UNL     1      -6.144  -2.971   3.185  1.00  0.00           H  
HETATM   76  H7  UNL     1      -6.671  -0.265   3.478  1.00  0.00           H  
HETATM   77  H8  UNL     1      -4.903  -0.325   3.134  1.00  0.00           H  
HETATM   78  H9  UNL     1      -5.833   1.904   2.664  1.00  0.00           H  
HETATM   79  H10 UNL     1      -7.212   1.193   1.825  1.00  0.00           H  
HETATM   80  H11 UNL     1      -8.129   2.362  -1.979  1.00  0.00           H  
HETATM   81  H12 UNL     1      -9.809  -0.228  -3.998  1.00  0.00           H  
HETATM   82  H13 UNL     1      -9.370   2.779  -3.543  1.00  0.00           H  
HETATM   83  H14 UNL     1     -10.339   2.041  -4.831  1.00  0.00           H  
HETATM   84  H15 UNL     1      -7.656   2.378  -4.704  1.00  0.00           H  
HETATM   85  H16 UNL     1     -11.245  -0.257  -2.056  1.00  0.00           H  
HETATM   86  H17 UNL     1     -13.012   0.701  -2.978  1.00  0.00           H  
HETATM   87  H18 UNL     1     -11.895   1.636  -0.851  1.00  0.00           H  
HETATM   88  H19 UNL     1     -11.537   3.683  -1.435  1.00  0.00           H  
HETATM   89  H20 UNL     1      -9.893   1.119   0.186  1.00  0.00           H  
HETATM   90  H21 UNL     1      -9.272   3.099   0.703  1.00  0.00           H  
HETATM   91  H22 UNL     1      -4.262   2.615   1.825  1.00  0.00           H  
HETATM   92  H23 UNL     1      -4.780   3.299   0.290  1.00  0.00           H  
HETATM   93  H24 UNL     1      -3.341   1.879  -1.006  1.00  0.00           H  
HETATM   94  H25 UNL     1      -2.431   2.970   0.182  1.00  0.00           H  
HETATM   95  H26 UNL     1      -2.313   2.393   2.315  1.00  0.00           H  
HETATM   96  H27 UNL     1      -1.116   1.128   2.520  1.00  0.00           H  
HETATM   97  H28 UNL     1      -2.808   0.792   2.869  1.00  0.00           H  
HETATM   98  H29 UNL     1      -3.346  -2.312   0.558  1.00  0.00           H  
HETATM   99  H30 UNL     1      -1.026  -2.578   0.885  1.00  0.00           H  
HETATM  100  H31 UNL     1      -1.239  -1.223   2.108  1.00  0.00           H  
HETATM  101  H32 UNL     1      -0.532  -1.226  -0.852  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.604  -0.485   2.697  1.00  0.00           H  
HETATM  103  H34 UNL     1       0.526  -2.236   2.084  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.051  -1.412   2.328  1.00  0.00           H  
HETATM  105  H36 UNL     1       1.186  -1.898  -1.246  1.00  0.00           H  
HETATM  106  H37 UNL     1       1.216  -2.901   0.204  1.00  0.00           H  
HETATM  107  H38 UNL     1       3.367  -2.668  -1.084  1.00  0.00           H  
HETATM  108  H39 UNL     1       4.350  -3.041   0.752  1.00  0.00           H  
HETATM  109  H40 UNL     1       3.495  -0.395  -1.572  1.00  0.00           H  
HETATM  110  H41 UNL     1       5.055  -0.512  -2.492  1.00  0.00           H  
HETATM  111  H42 UNL     1       7.033  -1.879   0.030  1.00  0.00           H  
HETATM  112  H43 UNL     1       7.234  -3.439  -0.769  1.00  0.00           H  
HETATM  113  H44 UNL     1       8.930  -2.714  -2.103  1.00  0.00           H  
HETATM  114  H45 UNL     1      10.641  -2.590  -1.150  1.00  0.00           H  
HETATM  115  H46 UNL     1      11.952  -2.064   2.285  1.00  0.00           H  
HETATM  116  H47 UNL     1      10.588  -0.454   3.633  1.00  0.00           H  
HETATM  117  H48 UNL     1       9.737  -2.055   3.243  1.00  0.00           H  
HETATM  118  H49 UNL     1       9.083   0.526   2.457  1.00  0.00           H  
HETATM  119  H50 UNL     1      12.999  -0.281   1.400  1.00  0.00           H  
HETATM  120  H51 UNL     1      11.179   1.634   2.044  1.00  0.00           H  
HETATM  121  H52 UNL     1      10.445   0.800   0.089  1.00  0.00           H  
HETATM  122  H53 UNL     1      12.683   1.246  -1.244  1.00  0.00           H  
HETATM  123  H54 UNL     1      11.466  -0.312  -1.860  1.00  0.00           H  
HETATM  124  H55 UNL     1      12.822  -2.050  -0.037  1.00  0.00           H  
HETATM  125  H56 UNL     1       8.851  -0.067  -2.791  1.00  0.00           H  
HETATM  126  H57 UNL     1       7.610  -2.341  -3.642  1.00  0.00           H  
HETATM  127  H58 UNL     1       6.881   1.002  -2.251  1.00  0.00           H  
HETATM  128  H59 UNL     1       7.976   1.172  -0.467  1.00  0.00           H  
HETATM  129  H60 UNL     1       3.332   0.994   2.431  1.00  0.00           H  
HETATM  130  H61 UNL     1       4.246  -0.584   2.063  1.00  0.00           H  
HETATM  131  H62 UNL     1       4.908   0.967   1.610  1.00  0.00           H  
HETATM  132  H63 UNL     1       3.373   1.857  -1.282  1.00  0.00           H  
HETATM  133  H64 UNL     1       3.354   2.641   0.417  1.00  0.00           H  
HETATM  134  H65 UNL     1       5.446   2.556   0.380  1.00  0.00           H  
HETATM  135  H66 UNL     1       1.599   1.034   1.523  1.00  0.00           H  
HETATM  136  H67 UNL     1       1.056   0.920  -1.430  1.00  0.00           H  
HETATM  137  H68 UNL     1       1.688   2.423  -0.574  1.00  0.00           H  
HETATM  138  H69 UNL     1      -0.522   2.727  -0.475  1.00  0.00           H  
HETATM  139  H70 UNL     1      -0.044   2.186   1.152  1.00  0.00           H  
HETATM  140  H71 UNL     1      -1.506   1.830  -1.888  1.00  0.00           H  
HETATM  141  H72 UNL     1      -2.434   0.221  -1.737  1.00  0.00           H  
HETATM  142  H73 UNL     1      -0.722   0.264  -2.129  1.00  0.00           H  
HETATM  143  H74 UNL     1      -4.695   0.096  -0.989  1.00  0.00           H  
HETATM  144  H75 UNL     1      -6.509  -1.006  -0.285  1.00  0.00           H  
HETATM  145  H76 UNL     1      -5.201  -2.144  -0.080  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   69
CONECT    6   73   74   75
CONECT    7    8   76   77
CONECT    8    9   78   79
CONECT    9   10   24   68
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   80
CONECT   14   15
CONECT   15   16   18   81
CONECT   16   17   82   83
CONECT   17   84
CONECT   18   19   20   85
CONECT   19   86
CONECT   20   21   22   87
CONECT   21   88
CONECT   22   23   89
CONECT   23   90
CONECT   24   25   91   92
CONECT   25   26   93   94
CONECT   26   27   28   66
CONECT   27   95   96   97
CONECT   28   29   29   68
CONECT   29   30   98
CONECT   30   31   99  100
CONECT   31   32   66  101
CONECT   32   33   34   63
CONECT   33  102  103  104
CONECT   34   35  105  106
CONECT   35   36   37  107
CONECT   36  108
CONECT   37   38   59  109
CONECT   38   39
CONECT   39   40   57  110
CONECT   40   41
CONECT   41   42  111  112
CONECT   42   43   55  113
CONECT   43   44
CONECT   44   45   53  114
CONECT   45   46
CONECT   46   47   49  115
CONECT   47   48  116  117
CONECT   48  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54  123
CONECT   54  124
CONECT   55   56   57  125
CONECT   56  126
CONECT   57   58  127
CONECT   58  128
CONECT   59   60   61   63
CONECT   60  129  130  131
CONECT   61   62  132  133
CONECT   62  134
CONECT   63   64  135
CONECT   64   65  136  137
CONECT   65   66  138  139
CONECT   66   67
CONECT   67  140  141  142
CONECT   68   69  143
CONECT   69  144  145
END
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SMILES for HMDB0034638 (Phytolaccasaponin B)

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034638 (Phytolaccasaponin B)

InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Esculentoside HHMDB
2-Methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acidGenerator
3-O-(beta-D-Glucopyranosyl-(1-4)-beta-D-xylopyranosyl)-28-O-beta-D-glucopyranosylphytolaccageninMeSH
Chemical FormulaC48H76O21
Average Molecular Weight989.1044
Monoisotopic Molecular Weight988.487909494
IUPAC Name2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
Traditional Name2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate
CAS Registry Number66656-92-6
SMILES
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3
InChI KeyUQCUBQIHIKJPHI-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
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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 Point218 - 220 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.32 g/LALOGPS
logP-0.62ALOGPS
logP-1.6ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area341.51 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity234.54 m³·mol⁻¹ChemAxon
Polarizability104 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]-331.91530932474
DeepCCS[M+Na]+305.93730932474
AllCCS[M+H]+299.432859911
AllCCS[M+H-H2O]+299.832859911
AllCCS[M+NH4]+299.032859911
AllCCS[M+Na]+298.832859911
AllCCS[M-H]-277.332859911
AllCCS[M+Na-2H]-283.532859911
AllCCS[M+HCOO]-290.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 10V, Positive-QTOFsplash10-0adi-0100027195-cec929459b8b861397f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 20V, Positive-QTOFsplash10-0bvj-0100039051-0c931004bac1c808b1ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 40V, Positive-QTOFsplash10-01qa-0300149231-8da7426bf9070b1bb2b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 10V, Negative-QTOFsplash10-05r0-1420004298-e29f708976ee3f94fd962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 20V, Negative-QTOFsplash10-056r-1900008263-4fb437fac261750b78822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 40V, Negative-QTOFsplash10-01ox-6900016100-b91df4be7327ec9bed122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 10V, Positive-QTOFsplash10-000i-0000000149-82c697c00a1bd76503bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 20V, Positive-QTOFsplash10-07e1-0500026196-470389f8217ce8954d5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 40V, Positive-QTOFsplash10-014j-5901226063-f008cec309a42c93935b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 10V, Negative-QTOFsplash10-000i-0000000029-9c3213fb08321ed83d112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 20V, Negative-QTOFsplash10-06tr-2901002038-a13d1b108f66ee4b7dad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phytolaccasaponin B 40V, Negative-QTOFsplash10-0550-8500114059-74998eeaf856272e8d912021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013161
KNApSAcK IDC00039168
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73157054
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.