Hmdb loader

Showing metabocard for Pitheduloside F (HMDB0034866)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:47:38 UTC
Update Date2022-03-07 02:54:15 UTC
HMDB IDHMDB0034866
Secondary Accession Numbers
  • HMDB34866
Metabolite Identification
Common NamePitheduloside F
DescriptionPitheduloside F 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 Pitheduloside F.
Structure
Data?1563862627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034866 (Pitheduloside F)


  Mrv0541 02241209212D          

 73 81  0  0  0  0            999 V2000
    6.0730    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 71 72  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034866 (Pitheduloside F)

HMDB0034866
     RDKit          3D
Pitheduloside F
157165  0  0  0  0  0  0  0  0999 V2000
    9.2428   -5.4495    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   -3.9863   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563   -3.8673   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893   -3.1940    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369   -1.7044    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.2672    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -1.4041    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.1337    2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -0.6291    2.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379    0.1818    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.7773    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1934   -2.2979    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8370    1.9975   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    2.1202   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2721    2.1262   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.8367   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    0.4277   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    0.3735    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6307   -3.5408   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034866 (Pitheduloside F)


  Mrv0541 02241209212D          

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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
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 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 67 68  1  0  0  0  0
 67 70  1  0  0  0  0
 68 69  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034866

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(64)65)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(73-43-39(63)36(60)34(58)27(19-53)69-43)37(61)35(59)28(70-45)22-68-44-40(33(57)26(55)21-67-44)72-42-38(62)32(56)25(54)20-66-42/h8,24-45,53-63H,9-22H2,1-7H3,(H,64,65)

> <INCHI_KEY>
KFZSKNXELYGVEA-UHFFFAOYSA-N

> <FORMULA>
C52H84O21

> <MOLECULAR_WEIGHT>
1045.2108

> <EXACT_MASS>
1044.55050975

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
111.81383241721534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.7721607346666676

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.871200865616183

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425916015797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489650202065125

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
251.35270000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034866 (Pitheduloside F)

HMDB0034866
     RDKit          3D
Pitheduloside F
157165  0  0  0  0  0  0  0  0999 V2000
    9.2428   -5.4495    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0600   -3.9863   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563   -3.8673   -1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893   -3.1940    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369   -1.7044    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -1.2672    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -1.4041    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.1337    2.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -0.6291    2.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379    0.1818    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.7773    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.0399   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2653    0.1735   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -1.4958   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -2.2979    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.8401    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.5379   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -0.0749   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.3734   -2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.7773   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.0889    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.3532    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.1417   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.6923    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.6913    1.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -0.0484   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.1740    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281   -2.1049   -0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0355   -1.8757   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -2.2253   -2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -1.5817   -3.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9794   -2.3265   -3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780   -3.6695   -3.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920   -2.2453   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5735   -2.9127   -1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2502   -2.8046   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5250   -2.7709    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   -4.0326    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6561   -4.4425    1.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164   -5.6576    2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8869   -5.5646    3.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7898   -5.5275    4.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -4.2626    3.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2450   -4.3240    4.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941   -4.0175    2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -4.9139    2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.7869   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    1.4403   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    1.9422   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    2.6996   -2.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    2.6765   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    3.8965   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    4.9399    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    5.4421    1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    6.7426    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    6.9374    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    6.1985    1.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    7.7510    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    8.7126    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    7.0924    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    6.6795    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    5.9414   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937    5.4244   -1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.9975   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    2.1202   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    3.4537   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.3882   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    2.1262   -1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.8367   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    0.4277   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    0.3735    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   -2.0566   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307   -3.5408   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -5.7669   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -6.0613   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2966   -5.5765    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151   -4.6239   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -2.8649   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405   -4.1247   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0332   -3.5164    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6473   -3.3281    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068   -1.2118    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   -1.4286   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    0.3498    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1224    0.7854    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8644    0.2570   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    1.7922   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.9492    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409    0.8230   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -0.7856   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.5994   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -3.3482    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293   -1.7385    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.6332   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.8238   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -1.1713   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -0.8526   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.4604   -3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -1.1921   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -1.6650    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.4936    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    0.3498    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.9822    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9568    2.1982    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.4295   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -1.6353    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226   -0.6496    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957   -0.8783   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965   -0.5661   -2.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.5629   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7261   -1.8653   -3.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2438   -3.7619   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3441   -2.3505   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839   -3.7870   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911   -4.7535    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6682   -5.9484    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2059   -6.4491    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415   -6.4403    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7237   -5.5254    4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7900   -3.4048    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595   -4.7349    5.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420   -3.0086    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -4.6016    2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    0.2594   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    2.0247   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    1.4372   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    2.2546   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    2.7002    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    4.3954    0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    6.9921    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    6.4745   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    8.0046    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    6.5631    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    8.2868    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    9.5722    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    7.8795   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    7.2917    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845    6.4096   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5789    5.0525   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.4920   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    1.1632   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.8698   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.7706    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    4.1110   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    3.5347    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.4658    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    3.2249   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.9215   -2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    2.1729   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    2.5172    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.1188    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -0.3575    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.3916    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743   -1.9354   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298   -4.0202   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   -3.8343    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END
Download

PDB for HMDB0034866 (Pitheduloside F)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.336   4.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.336   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.002   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.002   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.731  -0.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.335   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.105  -0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.667   4.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.667   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.230   1.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.001   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.668   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.001  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.001  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.992   6.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.002   5.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.011   6.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.999   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.667  -2.695   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.999  -1.925   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.999  -0.385   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.000   0.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.668  -5.005   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.000  -4.235   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.335  -5.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.670  -4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.334  -4.235   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.334  -2.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.668  -1.925   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.000  -2.695   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.335   4.235   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.000   5.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.000   6.545   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.335   7.314   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.668   8.854   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.668   7.314   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.334   6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.670   5.005   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.670   6.545   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.001   7.314   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.011  -3.875   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.999  -2.695   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.990  -3.875   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.336  -0.385   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.336   1.155   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.668   1.925   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -8.670  -7.314   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.335  -6.545   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.000  -7.314   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.668  -6.545   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.334  -7.314   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.668   4.235   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.334   5.005   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.000  -8.854   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.001   2.695   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -10.001   4.235   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.336   5.005   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -11.336   6.545   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -12.668   7.314   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.668   4.235   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -3.334   1.925   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -4.668   2.695   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -10.001  -5.005   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   55                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   71                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31                                                            
CONECT   33   34   60   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   58                                                  
CONECT   36   35   73                                                       
CONECT   37   33   38                                                       
CONECT   38   28   37   39                                                  
CONECT   39   31   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42   48                                                       
CONECT   42   41   43   62                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   43   45   47                                                  
CONECT   47   46   63                                                       
CONECT   48   41   49   66                                                  
CONECT   49   48   50                                                       
CONECT   50   49   68                                                       
CONECT   51   52                                                            
CONECT   52   18   26   51   53                                             
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55    3   54   56                                                  
CONECT   56   55                                                            
CONECT   57   58                                                            
CONECT   58   35   57   59                                                  
CONECT   59   58   60   64                                                  
CONECT   60   33   59   61                                                  
CONECT   61   60                                                            
CONECT   62   42   63   72                                                  
CONECT   63   47   62                                                       
CONECT   64   59                                                            
CONECT   65   66                                                            
CONECT   66   48   65   67                                                  
CONECT   67   66   68   70                                                  
CONECT   68   50   67   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   30   72                                                       
CONECT   72   62   71                                                       
CONECT   73   36                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END
Download

3D PDB for HMDB0034866 (Pitheduloside F)

COMPND    HMDB0034866
HETATM    1  C1  UNL     1       9.243  -5.450   0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.060  -3.986  -0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.356  -3.867  -1.711  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.989  -3.194   0.616  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.937  -1.704   0.353  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.480  -1.267   0.604  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.206  -1.404   2.048  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.350  -2.134   2.573  1.00  0.00           O  
HETATM    9  O2  UNL     1       8.997  -0.629   2.903  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.438   0.182   0.162  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.065   0.777   0.276  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.051  -0.040  -0.458  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.265   0.173  -1.939  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.205  -1.496  -0.219  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.193  -2.298   0.026  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.789  -1.840   0.092  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.690  -0.538  -0.690  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.294  -0.075  -0.938  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.946  -0.373  -2.384  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.240  -0.777  -0.108  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.582   0.089   0.910  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.052   1.353   0.329  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.343   1.142  -0.136  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.335   1.692   0.659  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.218   0.691   1.074  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.683  -0.048  -0.039  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.476  -1.174   0.548  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.028  -2.105  -0.223  1.00  0.00           O  
HETATM   29  C24 UNL     1      -6.035  -1.876  -1.065  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.710  -2.225  -2.411  1.00  0.00           O  
HETATM   31  C25 UNL     1      -6.653  -1.582  -3.206  1.00  0.00           C  
HETATM   32  C26 UNL     1      -7.979  -2.326  -3.060  1.00  0.00           C  
HETATM   33  O7  UNL     1      -7.778  -3.670  -3.343  1.00  0.00           O  
HETATM   34  C27 UNL     1      -8.392  -2.245  -1.598  1.00  0.00           C  
HETATM   35  O8  UNL     1      -9.573  -2.913  -1.385  1.00  0.00           O  
HETATM   36  C28 UNL     1      -7.250  -2.805  -0.778  1.00  0.00           C  
HETATM   37  O9  UNL     1      -7.525  -2.771   0.583  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.388  -4.033   1.115  1.00  0.00           C  
HETATM   39  O10 UNL     1      -8.656  -4.443   1.529  1.00  0.00           O  
HETATM   40  C30 UNL     1      -8.616  -5.658   2.206  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.887  -5.565   3.506  1.00  0.00           C  
HETATM   42  O11 UNL     1      -8.790  -5.528   4.546  1.00  0.00           O  
HETATM   43  C32 UNL     1      -7.114  -4.263   3.537  1.00  0.00           C  
HETATM   44  O12 UNL     1      -6.245  -4.324   4.621  1.00  0.00           O  
HETATM   45  C33 UNL     1      -6.394  -4.018   2.228  1.00  0.00           C  
HETATM   46  O13 UNL     1      -5.340  -4.914   2.048  1.00  0.00           O  
HETATM   47  C34 UNL     1      -4.456   0.787  -0.977  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.515   1.440  -0.348  1.00  0.00           O  
HETATM   49  C35 UNL     1      -3.520   1.942  -1.409  1.00  0.00           C  
HETATM   50  O15 UNL     1      -4.069   2.700  -2.403  1.00  0.00           O  
HETATM   51  C36 UNL     1      -3.227   2.677  -0.123  1.00  0.00           C  
HETATM   52  O16 UNL     1      -2.645   3.897  -0.244  1.00  0.00           O  
HETATM   53  C37 UNL     1      -3.350   4.940   0.358  1.00  0.00           C  
HETATM   54  O17 UNL     1      -2.739   5.442   1.460  1.00  0.00           O  
HETATM   55  C38 UNL     1      -2.345   6.743   1.437  1.00  0.00           C  
HETATM   56  C39 UNL     1      -1.012   6.937   0.740  1.00  0.00           C  
HETATM   57  O18 UNL     1      -0.045   6.199   1.464  1.00  0.00           O  
HETATM   58  C40 UNL     1      -3.384   7.751   1.059  1.00  0.00           C  
HETATM   59  O19 UNL     1      -2.791   8.713   0.247  1.00  0.00           O  
HETATM   60  C41 UNL     1      -4.489   7.092   0.232  1.00  0.00           C  
HETATM   61  O20 UNL     1      -5.490   6.680   1.076  1.00  0.00           O  
HETATM   62  C42 UNL     1      -3.879   5.941  -0.580  1.00  0.00           C  
HETATM   63  O21 UNL     1      -4.994   5.424  -1.301  1.00  0.00           O  
HETATM   64  C43 UNL     1       0.837   1.997  -0.688  1.00  0.00           C  
HETATM   65  C44 UNL     1       0.215   2.120  -2.044  1.00  0.00           C  
HETATM   66  C45 UNL     1       1.024   3.454  -0.209  1.00  0.00           C  
HETATM   67  C46 UNL     1       2.180   1.388  -0.622  1.00  0.00           C  
HETATM   68  C47 UNL     1       3.272   2.126  -1.334  1.00  0.00           C  
HETATM   69  C48 UNL     1       4.554   1.837  -0.567  1.00  0.00           C  
HETATM   70  C49 UNL     1       4.633   0.428  -0.054  1.00  0.00           C  
HETATM   71  C50 UNL     1       4.653   0.373   1.454  1.00  0.00           C  
HETATM   72  C51 UNL     1       7.578  -2.057  -0.280  1.00  0.00           C  
HETATM   73  C52 UNL     1       7.631  -3.541  -0.005  1.00  0.00           C  
HETATM   74  H1  UNL     1      10.206  -5.767  -0.311  1.00  0.00           H  
HETATM   75  H2  UNL     1       8.446  -6.061  -0.331  1.00  0.00           H  
HETATM   76  H3  UNL     1       9.297  -5.576   1.233  1.00  0.00           H  
HETATM   77  H4  UNL     1      10.115  -4.624  -2.001  1.00  0.00           H  
HETATM   78  H5  UNL     1       9.672  -2.865  -2.017  1.00  0.00           H  
HETATM   79  H6  UNL     1       8.440  -4.125  -2.288  1.00  0.00           H  
HETATM   80  H7  UNL     1      11.033  -3.516   0.502  1.00  0.00           H  
HETATM   81  H8  UNL     1       9.647  -3.328   1.676  1.00  0.00           H  
HETATM   82  H9  UNL     1      10.607  -1.212   1.066  1.00  0.00           H  
HETATM   83  H10 UNL     1      10.226  -1.429  -0.664  1.00  0.00           H  
HETATM   84  H11 UNL     1       8.725   0.350   3.056  1.00  0.00           H  
HETATM   85  H12 UNL     1       9.122   0.785   0.811  1.00  0.00           H  
HETATM   86  H13 UNL     1       8.864   0.257  -0.860  1.00  0.00           H  
HETATM   87  H14 UNL     1       7.131   1.792  -0.187  1.00  0.00           H  
HETATM   88  H15 UNL     1       6.866   0.949   1.336  1.00  0.00           H  
HETATM   89  H16 UNL     1       7.141   0.823  -2.139  1.00  0.00           H  
HETATM   90  H17 UNL     1       6.494  -0.786  -2.486  1.00  0.00           H  
HETATM   91  H18 UNL     1       5.401   0.599  -2.459  1.00  0.00           H  
HETATM   92  H19 UNL     1       5.390  -3.348   0.191  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.529  -1.739   1.156  1.00  0.00           H  
HETATM   94  H21 UNL     1       3.173  -2.633  -0.400  1.00  0.00           H  
HETATM   95  H22 UNL     1       4.165  -0.824  -1.683  1.00  0.00           H  
HETATM   96  H23 UNL     1       2.662  -1.171  -2.716  1.00  0.00           H  
HETATM   97  H24 UNL     1       0.955  -0.853  -2.501  1.00  0.00           H  
HETATM   98  H25 UNL     1       2.119   0.460  -3.069  1.00  0.00           H  
HETATM   99  H26 UNL     1       0.400  -1.192  -0.741  1.00  0.00           H  
HETATM  100  H27 UNL     1       1.621  -1.665   0.434  1.00  0.00           H  
HETATM  101  H28 UNL     1      -0.254  -0.494   1.346  1.00  0.00           H  
HETATM  102  H29 UNL     1       1.247   0.350   1.760  1.00  0.00           H  
HETATM  103  H30 UNL     1      -0.198   1.982   1.262  1.00  0.00           H  
HETATM  104  H31 UNL     1      -1.957   2.198   1.562  1.00  0.00           H  
HETATM  105  H32 UNL     1      -2.748  -0.430  -0.514  1.00  0.00           H  
HETATM  106  H33 UNL     1      -3.898  -1.635   1.418  1.00  0.00           H  
HETATM  107  H34 UNL     1      -5.323  -0.650   1.138  1.00  0.00           H  
HETATM  108  H35 UNL     1      -6.496  -0.878  -1.112  1.00  0.00           H  
HETATM  109  H36 UNL     1      -6.797  -0.566  -2.768  1.00  0.00           H  
HETATM  110  H37 UNL     1      -6.376  -1.563  -4.273  1.00  0.00           H  
HETATM  111  H38 UNL     1      -8.726  -1.865  -3.728  1.00  0.00           H  
HETATM  112  H39 UNL     1      -7.244  -3.762  -4.160  1.00  0.00           H  
HETATM  113  H40 UNL     1      -8.494  -1.166  -1.284  1.00  0.00           H  
HETATM  114  H41 UNL     1     -10.344  -2.350  -1.661  1.00  0.00           H  
HETATM  115  H42 UNL     1      -6.984  -3.787  -1.166  1.00  0.00           H  
HETATM  116  H43 UNL     1      -7.091  -4.754   0.321  1.00  0.00           H  
HETATM  117  H44 UNL     1      -9.668  -5.948   2.401  1.00  0.00           H  
HETATM  118  H45 UNL     1      -8.206  -6.449   1.533  1.00  0.00           H  
HETATM  119  H46 UNL     1      -7.242  -6.440   3.651  1.00  0.00           H  
HETATM  120  H47 UNL     1      -9.724  -5.525   4.209  1.00  0.00           H  
HETATM  121  H48 UNL     1      -7.790  -3.405   3.722  1.00  0.00           H  
HETATM  122  H49 UNL     1      -6.759  -4.735   5.367  1.00  0.00           H  
HETATM  123  H50 UNL     1      -5.942  -3.009   2.295  1.00  0.00           H  
HETATM  124  H51 UNL     1      -4.533  -4.602   2.555  1.00  0.00           H  
HETATM  125  H52 UNL     1      -4.707   0.259  -1.890  1.00  0.00           H  
HETATM  126  H53 UNL     1      -5.979   2.025  -0.995  1.00  0.00           H  
HETATM  127  H54 UNL     1      -2.615   1.437  -1.784  1.00  0.00           H  
HETATM  128  H55 UNL     1      -4.811   2.255  -2.891  1.00  0.00           H  
HETATM  129  H56 UNL     1      -4.192   2.700   0.444  1.00  0.00           H  
HETATM  130  H57 UNL     1      -4.279   4.395   0.770  1.00  0.00           H  
HETATM  131  H58 UNL     1      -2.078   6.992   2.541  1.00  0.00           H  
HETATM  132  H59 UNL     1      -1.073   6.474  -0.253  1.00  0.00           H  
HETATM  133  H60 UNL     1      -0.719   8.005   0.712  1.00  0.00           H  
HETATM  134  H61 UNL     1       0.834   6.563   1.194  1.00  0.00           H  
HETATM  135  H62 UNL     1      -3.813   8.287   1.936  1.00  0.00           H  
HETATM  136  H63 UNL     1      -3.279   9.572   0.371  1.00  0.00           H  
HETATM  137  H64 UNL     1      -4.893   7.880  -0.430  1.00  0.00           H  
HETATM  138  H65 UNL     1      -6.283   7.292   1.052  1.00  0.00           H  
HETATM  139  H66 UNL     1      -3.184   6.410  -1.281  1.00  0.00           H  
HETATM  140  H67 UNL     1      -5.579   5.052  -0.594  1.00  0.00           H  
HETATM  141  H68 UNL     1       0.890   2.492  -2.815  1.00  0.00           H  
HETATM  142  H69 UNL     1      -0.291   1.163  -2.284  1.00  0.00           H  
HETATM  143  H70 UNL     1      -0.635   2.870  -2.028  1.00  0.00           H  
HETATM  144  H71 UNL     1       0.055   3.771   0.230  1.00  0.00           H  
HETATM  145  H72 UNL     1       1.197   4.111  -1.095  1.00  0.00           H  
HETATM  146  H73 UNL     1       1.876   3.535   0.473  1.00  0.00           H  
HETATM  147  H74 UNL     1       2.437   1.466   0.482  1.00  0.00           H  
HETATM  148  H75 UNL     1       3.043   3.225  -1.206  1.00  0.00           H  
HETATM  149  H76 UNL     1       3.368   1.921  -2.400  1.00  0.00           H  
HETATM  150  H77 UNL     1       5.389   2.173  -1.171  1.00  0.00           H  
HETATM  151  H78 UNL     1       4.527   2.517   0.336  1.00  0.00           H  
HETATM  152  H79 UNL     1       3.721   0.119   1.943  1.00  0.00           H  
HETATM  153  H80 UNL     1       5.405  -0.357   1.848  1.00  0.00           H  
HETATM  154  H81 UNL     1       4.944   1.392   1.844  1.00  0.00           H  
HETATM  155  H82 UNL     1       7.974  -1.935  -1.324  1.00  0.00           H  
HETATM  156  H83 UNL     1       7.030  -4.020  -0.833  1.00  0.00           H  
HETATM  157  H84 UNL     1       7.274  -3.834   0.984  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3    4   73
CONECT    3   77   78   79
CONECT    4    5   80   81
CONECT    5    6   82   83
CONECT    6    7   10   72
CONECT    7    8    8    9
CONECT    9   84
CONECT   10   11   85   86
CONECT   11   12   87   88
CONECT   12   13   14   70
CONECT   13   89   90   91
CONECT   14   15   15   72
CONECT   15   16   92
CONECT   16   17   93   94
CONECT   17   18   70   95
CONECT   18   19   20   67
CONECT   19   96   97   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23   64  103
CONECT   23   24
CONECT   24   25   51  104
CONECT   25   26
CONECT   26   27   47  105
CONECT   27   28  106  107
CONECT   28   29
CONECT   29   30   36  108
CONECT   30   31
CONECT   31   32  109  110
CONECT   32   33   34  111
CONECT   33  112
CONECT   34   35   36  113
CONECT   35  114
CONECT   36   37  115
CONECT   37   38
CONECT   38   39   45  116
CONECT   39   40
CONECT   40   41  117  118
CONECT   41   42   43  119
CONECT   42  120
CONECT   43   44   45  121
CONECT   44  122
CONECT   45   46  123
CONECT   46  124
CONECT   47   48   49  125
CONECT   48  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52  129
CONECT   52   53
CONECT   53   54   62  130
CONECT   54   55
CONECT   55   56   58  131
CONECT   56   57  132  133
CONECT   57  134
CONECT   58   59   60  135
CONECT   59  136
CONECT   60   61   62  137
CONECT   61  138
CONECT   62   63  139
CONECT   63  140
CONECT   64   65   66   67
CONECT   65  141  142  143
CONECT   66  144  145  146
CONECT   67   68  147
CONECT   68   69  148  149
CONECT   69   70  150  151
CONECT   70   71
CONECT   71  152  153  154
CONECT   72   73  155
CONECT   73  156  157
END
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SMILES for HMDB0034866 (Pitheduloside F)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
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INCHI for HMDB0034866 (Pitheduloside F)

InChI=1S/C52H84O21/c1-47(2)14-16-52(46(64)65)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(73-43-39(63)36(60)34(58)27(19-53)69-43)37(61)35(59)28(70-45)22-68-44-40(33(57)26(55)21-67-44)72-42-38(62)32(56)25(54)20-66-42/h8,24-45,53-63H,9-22H2,1-7H3,(H,64,65)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC52H84O21
Average Molecular Weight1045.2108
Monoisotopic Molecular Weight1044.55050975
IUPAC Name10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number189161-87-3
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
InChI Identifier
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(64)65)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(73-43-39(63)36(60)34(58)27(19-53)69-43)37(61)35(59)28(70-45)22-68-44-40(33(57)26(55)21-67-44)72-42-38(62)32(56)25(54)20-66-42/h8,24-45,53-63H,9-22H2,1-7H3,(H,64,65)
InChI KeyKFZSKNXELYGVEA-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
  • Oligosaccharide
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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 Point226 - 228 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1.5ALOGPS
logP0.77ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area333.67 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity251.35 m³·mol⁻¹ChemAxon
Polarizability111.81 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-336.27530932474
DeepCCS[M+Na]+310.16430932474
AllCCS[M+H]+318.432859911
AllCCS[M+H-H2O]+318.732859911
AllCCS[M+NH4]+318.032859911
AllCCS[M+Na]+317.932859911
AllCCS[M-H]-258.732859911
AllCCS[M+Na-2H]-265.032859911
AllCCS[M+HCOO]-271.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Positive-QTOFsplash10-05p2-5200800391-1313ec84afd7f5da0f492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Positive-QTOFsplash10-0a4s-0100901540-1003d96a09edf6ddd6132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Positive-QTOFsplash10-052b-2302901520-563611d7440447cee8482015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Positive-QTOFsplash10-05p2-5200800391-1313ec84afd7f5da0f492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Positive-QTOFsplash10-0a4s-0100901540-1003d96a09edf6ddd6132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Positive-QTOFsplash10-052b-2302901520-563611d7440447cee8482015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Negative-QTOFsplash10-057m-8930500252-0e61ef39d77e245908962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Negative-QTOFsplash10-06wa-3910400120-6799fd784f09073ef7e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Negative-QTOFsplash10-052e-6900600100-c3613a19d2bd758b4ddc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Negative-QTOFsplash10-057m-8930500252-0e61ef39d77e245908962015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Negative-QTOFsplash10-06wa-3910400120-6799fd784f09073ef7e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Negative-QTOFsplash10-052e-6900600100-c3613a19d2bd758b4ddc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Negative-QTOFsplash10-0006-9000000012-c718efd1e3c5fdae57102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Negative-QTOFsplash10-0ayl-7400000219-e5c9a426a6f4a8e02e682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Negative-QTOFsplash10-0a5c-9500012524-0d7bba75f355c3e38cb12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 10V, Positive-QTOFsplash10-0002-9001300701-33244feb03a3f32098622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 20V, Positive-QTOFsplash10-000w-7519301631-c125f2ee45edbc9b6e242021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pitheduloside F 40V, Positive-QTOFsplash10-05g1-3922000241-5ae0a4ec26fafbfe91a22021-09-25Wishart 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 IDFDB013437
KNApSAcK IDC00057192
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75243195
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.