Hmdb loader

Showing metabocard for Tuberoside C (Ullucus tuberosus) (HMDB0032932)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:44 UTC
Update Date2022-03-07 02:53:31 UTC
HMDB IDHMDB0032932
Secondary Accession Numbers
  • HMDB32932
Metabolite Identification
Common NameTuberoside C (Ullucus tuberosus)
DescriptionTuberoside C (Ullucus tuberosus) 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 Tuberoside C (Ullucus tuberosus).
Structure
Data?1563862328
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032932 (Tuberoside C (Ullucus tuberosus))


  Mrv0541 05061306482D          

 77 85  0  0  0  0            999 V2000
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    2.7332    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

HMDB0032932
     RDKit          3D
Tuberoside C (Ullucus tuberosus)
161169  0  0  0  0  0  0  0  0999 V2000
   -5.7225    2.9110   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272    2.4514   -3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744    2.1026   -3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    3.6078   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    3.4194   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1475    1.1993   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032932 (Tuberoside C (Ullucus tuberosus))


  Mrv0541 05061306482D          

 77 85  0  0  0  0            999 V2000
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   -5.1259   -2.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1259   -4.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -3.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032932

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H84O24/c1-48(2)13-15-53(47(69)77-45-37(65)34(62)32(60)26(19-55)72-45)16-14-51(5)22(23(53)17-48)7-8-28-49(3)11-10-29(50(4,21-56)27(49)9-12-52(28,51)6)73-46-40(75-43-35(63)30(58)24(57)20-70-43)38(66)39(41(76-46)42(67)68)74-44-36(64)33(61)31(59)25(18-54)71-44/h7,23-41,43-46,54-66H,8-21H2,1-6H3,(H,67,68)

> <INCHI_KEY>
BLVIPBBMPJFHFA-UHFFFAOYSA-N

> <FORMULA>
C53H84O24

> <MOLECULAR_WEIGHT>
1105.2197

> <EXACT_MASS>
1104.535253616

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
116.65432795480413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.3159032736666676

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.795417214054675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.385469482969937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786217948944797

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000005

> <JCHEM_REFRACTIVITY>
258.9752000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

HMDB0032932
     RDKit          3D
Tuberoside C (Ullucus tuberosus)
161169  0  0  0  0  0  0  0  0999 V2000
   -5.7225    2.9110   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272    2.4514   -3.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7744    2.1026   -3.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    3.6078   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    3.4194   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    2.0242   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475    1.1993   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2999    1.7862   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548   -0.1362   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3673   -0.9496   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4827   -1.9412   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4401   -2.8756   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1495   -3.1574   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -3.6298   -3.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5098   -2.5453    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5358   -1.7979   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9425   -1.9292    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2153   -2.6653    2.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657   -1.6051    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8042   -2.8354    1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    2.1802    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.8477    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    0.0973    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -1.3547    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.6182   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    0.1875   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248   -0.7492   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.8694   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.9954    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.8754    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.7138   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.0313   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.1669   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -0.8252   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -0.6228   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -1.7946   -1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325   -2.5855   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -3.4024    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -4.1443    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -3.4032   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194   -1.8921    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -1.7154    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974   -2.1644    2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2162   -1.0757    3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -1.4564    3.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206   -2.1561    2.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038   -1.3069    1.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -2.4407    4.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -1.9003    6.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -2.6375    4.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -3.6484    5.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -3.0661    3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -4.3681    3.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785   -0.5292   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743   -0.7107   -1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.2383   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.4009   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    2.5788   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    3.4355   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    4.7603   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    5.0643   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    4.8955   -1.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735    4.1297   -2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    4.9529   -3.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    3.3296   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.4303   -2.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    0.6419    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    2.1058   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    0.7977    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -0.3891    2.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    0.3645    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.3626    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.4976    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.1194    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.0298    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356    1.5630   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047    1.1831   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    4.0256   -4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6833    2.5347   -4.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567    2.6156   -5.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498    1.0841   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4575    2.8395   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9858    2.1201   -4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    4.3506   -2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    4.1917   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798    4.2138   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5063    3.5310   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2685   -0.2933   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9373   -3.8484   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5420   -2.1785   -2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0338   -3.8137   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161   -3.8392   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9680   -3.5147    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4479   -0.9432    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1062   -0.9052    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4382    2.9517    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595    2.5664    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    0.9974    2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    0.2642    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.9721    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868   -1.3977    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -1.7958   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.5397   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -0.3387   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4726   -1.4506    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9651   -2.7275   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2721   -0.4229   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.8042   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.4742   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -0.0311   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -3.3718   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -3.4752    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423   -2.4221    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501   -2.6814    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021   -0.5387    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600   -3.1338    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149   -2.3378    3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8215   -1.8650    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -3.4166    4.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2530   -1.9467    6.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -1.7212    5.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -3.7508    6.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -3.1559    3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -4.6462    4.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    0.0333    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    0.2010   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    0.5055    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    2.4711   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    5.3425    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    5.1381   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652    6.1312   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5806    3.9229   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    3.4496   -3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502    5.7224   -3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723    4.0449   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    2.6945   -3.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.7992    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.3036   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    2.1413   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.3626    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.3944    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -0.1296    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7328   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.3495    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.1648    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    2.2725    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.7308   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -0.4397    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0159    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.6569    2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    2.5368   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8410    0.9614   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2861    0.3324   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

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  O   UNK     0      -4.234  -2.257   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.900  -1.487   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.900   0.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.566   0.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.233   0.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.233   1.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.102   4.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.102   3.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.768   2.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.435   3.133   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.101   2.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.101   0.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.435   0.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.448   1.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.769   4.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.769   3.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.436   2.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.436   0.823   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.102   0.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.768   0.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.768  -0.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.435  -1.487   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.101  -2.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.233  -1.487   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.566  -2.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.289  -3.617   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.769   0.053   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.769   1.593   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.103   2.363   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.713   6.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.436   5.443   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.159   6.802   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.843  -3.617   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.659  -4.923   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.902   0.053   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.902  -1.487   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.236  -2.257   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.570  -1.487   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.570   0.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.236   0.823   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.236   2.363   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -14.903   0.823   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.903  -2.257   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.236  -3.797   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.567  -1.487   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.567   0.053   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.901   0.823   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.235   0.053   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.235  -1.487   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.901  -2.257   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.901  -3.797   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.568  -2.257   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.568   0.823   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.437   1.593   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.770   2.363   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.104   1.593   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.104   0.053   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.770  -0.717   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.437   0.053   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.103  -0.717   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.770  -2.257   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.438  -0.717   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.438   2.363   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.771   1.593   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.901   2.363   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -8.235   3.133   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -5.567   3.133   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -13.570  -4.567   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -8.235  -4.567   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -9.568  -3.797   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -10.902  -4.567   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -10.902  -6.107   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.568  -6.877   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.235  -6.107   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.901  -6.877   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -9.568  -8.417   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -12.236  -6.877   0.000  0.00  0.00           O+0
CONECT    1    2   45                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12   24                                             
CONECT    6    5                                                            
CONECT    7    8   31                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14   20   22                                             
CONECT   14   13                                                            
CONECT   15   16   31                                                       
CONECT   16   15   17                                                       
CONECT   17    8   16   18   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    9   13   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24    5   23   25                                                  
CONECT   25    2   24   26   33                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   17   27   29                                                  
CONECT   29   28   54                                                       
CONECT   30   31                                                            
CONECT   31    7   15   30   32                                             
CONECT   32   31                                                            
CONECT   33   25   34                                                       
CONECT   34   33                                                            
CONECT   35   36   40   53                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   68                                                       
CONECT   45    1   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   65                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   51                                                  
CONECT   51   50   69                                                       
CONECT   52   49                                                            
CONECT   53   35   48                                                       
CONECT   54   29   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56   64                                                       
CONECT   64   63                                                            
CONECT   65   47   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   44                                                            
CONECT   69   51   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   76                                                  
CONECT   74   69   73   75                                                  
CONECT   75   74                                                            
CONECT   76   73                                                            
CONECT   77   72                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

COMPND    HMDB0032932
HETATM    1  C1  UNL     1      -5.723   2.911  -4.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.327   2.451  -3.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.774   2.103  -3.591  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.212   3.608  -2.386  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.438   3.419  -0.937  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.930   2.024  -0.534  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.147   1.199  -0.404  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.300   1.786  -0.442  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.255  -0.136  -0.240  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.367  -0.950  -0.104  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.483  -1.941  -1.036  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.440  -2.876  -0.824  1.00  0.00           C  
HETATM   13  C10 UNL     1     -10.149  -3.157  -2.133  1.00  0.00           C  
HETATM   14  O4  UNL     1      -9.269  -3.630  -3.105  1.00  0.00           O  
HETATM   15  C11 UNL     1     -10.510  -2.545   0.185  1.00  0.00           C  
HETATM   16  O5  UNL     1     -11.536  -1.798  -0.384  1.00  0.00           O  
HETATM   17  C12 UNL     1      -9.942  -1.929   1.443  1.00  0.00           C  
HETATM   18  O6  UNL     1     -10.215  -2.665   2.568  1.00  0.00           O  
HETATM   19  C13 UNL     1      -8.466  -1.605   1.267  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.804  -2.835   1.272  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.194   2.180   0.780  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.725   0.848   1.310  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.857   0.097   0.354  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.262  -1.355   0.383  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.961   0.618  -1.011  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.025   0.187  -1.859  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.925  -0.749  -1.522  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.649  -0.869  -0.064  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.129  -0.995   0.209  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.061  -1.875   1.411  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.566  -1.714  -0.930  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.659  -1.031  -1.611  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.626  -0.167  -0.847  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.734  -0.825  -0.370  1.00  0.00           O  
HETATM   35  C27 UNL     1       4.891  -0.623  -1.144  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.445  -1.795  -1.560  1.00  0.00           O  
HETATM   37  C28 UNL     1       5.932  -2.586  -0.518  1.00  0.00           C  
HETATM   38  C29 UNL     1       4.914  -3.402   0.153  1.00  0.00           C  
HETATM   39  O10 UNL     1       5.249  -4.144   1.102  1.00  0.00           O  
HETATM   40  O11 UNL     1       3.581  -3.403  -0.204  1.00  0.00           O  
HETATM   41  C30 UNL     1       6.919  -1.892   0.336  1.00  0.00           C  
HETATM   42  O12 UNL     1       6.523  -1.715   1.633  1.00  0.00           O  
HETATM   43  C31 UNL     1       7.497  -2.164   2.544  1.00  0.00           C  
HETATM   44  O13 UNL     1       8.216  -1.076   3.055  1.00  0.00           O  
HETATM   45  C32 UNL     1       9.273  -1.456   3.820  1.00  0.00           C  
HETATM   46  C33 UNL     1      10.321  -2.156   2.996  1.00  0.00           C  
HETATM   47  O14 UNL     1      10.704  -1.307   1.951  1.00  0.00           O  
HETATM   48  C34 UNL     1       8.883  -2.441   4.914  1.00  0.00           C  
HETATM   49  O15 UNL     1       9.262  -1.900   6.138  1.00  0.00           O  
HETATM   50  C35 UNL     1       7.380  -2.637   4.948  1.00  0.00           C  
HETATM   51  O16 UNL     1       7.097  -3.648   5.851  1.00  0.00           O  
HETATM   52  C36 UNL     1       6.941  -3.066   3.556  1.00  0.00           C  
HETATM   53  O17 UNL     1       7.407  -4.368   3.288  1.00  0.00           O  
HETATM   54  C37 UNL     1       7.179  -0.529  -0.242  1.00  0.00           C  
HETATM   55  O18 UNL     1       7.774  -0.711  -1.515  1.00  0.00           O  
HETATM   56  C38 UNL     1       5.929   0.238  -0.448  1.00  0.00           C  
HETATM   57  O19 UNL     1       6.271   1.401  -1.108  1.00  0.00           O  
HETATM   58  C39 UNL     1       5.705   2.579  -0.851  1.00  0.00           C  
HETATM   59  O20 UNL     1       6.585   3.435  -0.112  1.00  0.00           O  
HETATM   60  C40 UNL     1       6.415   4.760  -0.428  1.00  0.00           C  
HETATM   61  C41 UNL     1       6.987   5.064  -1.819  1.00  0.00           C  
HETATM   62  O21 UNL     1       8.363   4.895  -1.852  1.00  0.00           O  
HETATM   63  C42 UNL     1       6.274   4.130  -2.758  1.00  0.00           C  
HETATM   64  O22 UNL     1       5.560   4.953  -3.663  1.00  0.00           O  
HETATM   65  C43 UNL     1       5.190   3.330  -2.041  1.00  0.00           C  
HETATM   66  O23 UNL     1       4.677   2.430  -2.964  1.00  0.00           O  
HETATM   67  C44 UNL     1       1.858   0.642   0.150  1.00  0.00           C  
HETATM   68  C45 UNL     1       1.909   2.106  -0.411  1.00  0.00           C  
HETATM   69  C46 UNL     1       2.555   0.798   1.475  1.00  0.00           C  
HETATM   70  O24 UNL     1       2.865  -0.389   2.122  1.00  0.00           O  
HETATM   71  C47 UNL     1       0.409   0.364   0.210  1.00  0.00           C  
HETATM   72  C48 UNL     1      -0.335   1.363   1.065  1.00  0.00           C  
HETATM   73  C49 UNL     1      -1.757   1.498   0.473  1.00  0.00           C  
HETATM   74  C50 UNL     1      -2.371   0.119   0.740  1.00  0.00           C  
HETATM   75  C51 UNL     1      -2.383  -0.030   2.220  1.00  0.00           C  
HETATM   76  C52 UNL     1      -4.936   1.563  -1.542  1.00  0.00           C  
HETATM   77  C53 UNL     1      -5.605   1.183  -2.839  1.00  0.00           C  
HETATM   78  H1  UNL     1      -5.656   4.026  -4.689  1.00  0.00           H  
HETATM   79  H2  UNL     1      -4.683   2.535  -4.707  1.00  0.00           H  
HETATM   80  H3  UNL     1      -6.357   2.616  -5.490  1.00  0.00           H  
HETATM   81  H4  UNL     1      -8.050   1.084  -3.266  1.00  0.00           H  
HETATM   82  H5  UNL     1      -8.457   2.839  -3.133  1.00  0.00           H  
HETATM   83  H6  UNL     1      -7.986   2.120  -4.696  1.00  0.00           H  
HETATM   84  H7  UNL     1      -7.006   4.351  -2.727  1.00  0.00           H  
HETATM   85  H8  UNL     1      -5.261   4.192  -2.571  1.00  0.00           H  
HETATM   86  H9  UNL     1      -5.880   4.214  -0.394  1.00  0.00           H  
HETATM   87  H10 UNL     1      -7.506   3.531  -0.696  1.00  0.00           H  
HETATM   88  H11 UNL     1      -9.269  -0.293  -0.172  1.00  0.00           H  
HETATM   89  H12 UNL     1      -8.937  -3.848  -0.532  1.00  0.00           H  
HETATM   90  H13 UNL     1     -10.542  -2.179  -2.481  1.00  0.00           H  
HETATM   91  H14 UNL     1     -11.034  -3.814  -1.980  1.00  0.00           H  
HETATM   92  H15 UNL     1      -8.416  -3.839  -2.677  1.00  0.00           H  
HETATM   93  H16 UNL     1     -10.968  -3.515   0.493  1.00  0.00           H  
HETATM   94  H17 UNL     1     -12.207  -1.659   0.349  1.00  0.00           H  
HETATM   95  H18 UNL     1     -10.448  -0.943   1.569  1.00  0.00           H  
HETATM   96  H19 UNL     1     -10.826  -2.224   3.208  1.00  0.00           H  
HETATM   97  H20 UNL     1      -8.106  -0.905   2.023  1.00  0.00           H  
HETATM   98  H21 UNL     1      -8.267  -3.523   1.802  1.00  0.00           H  
HETATM   99  H22 UNL     1      -4.438   2.952   0.695  1.00  0.00           H  
HETATM  100  H23 UNL     1      -5.959   2.566   1.511  1.00  0.00           H  
HETATM  101  H24 UNL     1      -4.377   0.997   2.318  1.00  0.00           H  
HETATM  102  H25 UNL     1      -5.686   0.264   1.438  1.00  0.00           H  
HETATM  103  H26 UNL     1      -3.663  -1.972   1.100  1.00  0.00           H  
HETATM  104  H27 UNL     1      -5.287  -1.398   0.866  1.00  0.00           H  
HETATM  105  H28 UNL     1      -4.396  -1.796  -0.603  1.00  0.00           H  
HETATM  106  H29 UNL     1      -3.046   0.540  -2.902  1.00  0.00           H  
HETATM  107  H30 UNL     1      -1.050  -0.339  -2.119  1.00  0.00           H  
HETATM  108  H31 UNL     1      -2.258  -1.722  -2.001  1.00  0.00           H  
HETATM  109  H32 UNL     1      -1.999  -1.911   0.216  1.00  0.00           H  
HETATM  110  H33 UNL     1      -0.920  -2.428   1.581  1.00  0.00           H  
HETATM  111  H34 UNL     1       0.473  -1.451   2.301  1.00  0.00           H  
HETATM  112  H35 UNL     1       0.725  -2.780   1.204  1.00  0.00           H  
HETATM  113  H36 UNL     1       0.965  -2.728  -0.593  1.00  0.00           H  
HETATM  114  H37 UNL     1      -0.150  -2.038  -1.719  1.00  0.00           H  
HETATM  115  H38 UNL     1       1.272  -0.423  -2.477  1.00  0.00           H  
HETATM  116  H39 UNL     1       2.300  -1.804  -2.122  1.00  0.00           H  
HETATM  117  H40 UNL     1       3.057   0.474  -1.696  1.00  0.00           H  
HETATM  118  H41 UNL     1       4.575  -0.031  -2.020  1.00  0.00           H  
HETATM  119  H42 UNL     1       6.551  -3.372  -1.101  1.00  0.00           H  
HETATM  120  H43 UNL     1       2.894  -3.475   0.569  1.00  0.00           H  
HETATM  121  H44 UNL     1       7.942  -2.422   0.311  1.00  0.00           H  
HETATM  122  H45 UNL     1       8.250  -2.681   1.901  1.00  0.00           H  
HETATM  123  H46 UNL     1       9.702  -0.539   4.311  1.00  0.00           H  
HETATM  124  H47 UNL     1       9.960  -3.134   2.652  1.00  0.00           H  
HETATM  125  H48 UNL     1      11.215  -2.338   3.670  1.00  0.00           H  
HETATM  126  H49 UNL     1      10.821  -1.865   1.131  1.00  0.00           H  
HETATM  127  H50 UNL     1       9.376  -3.417   4.810  1.00  0.00           H  
HETATM  128  H51 UNL     1      10.253  -1.947   6.298  1.00  0.00           H  
HETATM  129  H52 UNL     1       6.886  -1.721   5.296  1.00  0.00           H  
HETATM  130  H53 UNL     1       7.842  -3.751   6.504  1.00  0.00           H  
HETATM  131  H54 UNL     1       5.849  -3.156   3.583  1.00  0.00           H  
HETATM  132  H55 UNL     1       7.935  -4.646   4.066  1.00  0.00           H  
HETATM  133  H56 UNL     1       7.938   0.033   0.365  1.00  0.00           H  
HETATM  134  H57 UNL     1       8.121   0.201  -1.768  1.00  0.00           H  
HETATM  135  H58 UNL     1       5.388   0.506   0.507  1.00  0.00           H  
HETATM  136  H59 UNL     1       4.862   2.471  -0.108  1.00  0.00           H  
HETATM  137  H60 UNL     1       7.041   5.342   0.277  1.00  0.00           H  
HETATM  138  H61 UNL     1       5.389   5.138  -0.388  1.00  0.00           H  
HETATM  139  H62 UNL     1       6.765   6.131  -2.001  1.00  0.00           H  
HETATM  140  H63 UNL     1       8.581   3.923  -2.015  1.00  0.00           H  
HETATM  141  H64 UNL     1       6.954   3.450  -3.284  1.00  0.00           H  
HETATM  142  H65 UNL     1       6.150   5.722  -3.847  1.00  0.00           H  
HETATM  143  H66 UNL     1       4.372   4.045  -1.731  1.00  0.00           H  
HETATM  144  H67 UNL     1       4.844   2.694  -3.884  1.00  0.00           H  
HETATM  145  H68 UNL     1       2.041   2.799   0.413  1.00  0.00           H  
HETATM  146  H69 UNL     1       0.958   2.304  -0.974  1.00  0.00           H  
HETATM  147  H70 UNL     1       2.763   2.141  -1.083  1.00  0.00           H  
HETATM  148  H71 UNL     1       1.912   1.363   2.207  1.00  0.00           H  
HETATM  149  H72 UNL     1       3.477   1.394   1.456  1.00  0.00           H  
HETATM  150  H73 UNL     1       3.259  -0.130   2.999  1.00  0.00           H  
HETATM  151  H74 UNL     1       0.048   0.733  -0.835  1.00  0.00           H  
HETATM  152  H75 UNL     1       0.136   2.350   0.895  1.00  0.00           H  
HETATM  153  H76 UNL     1      -0.363   1.165   2.117  1.00  0.00           H  
HETATM  154  H77 UNL     1      -2.219   2.272   1.108  1.00  0.00           H  
HETATM  155  H78 UNL     1      -1.643   1.731  -0.578  1.00  0.00           H  
HETATM  156  H79 UNL     1      -1.523  -0.440   2.718  1.00  0.00           H  
HETATM  157  H80 UNL     1      -2.436   1.016   2.663  1.00  0.00           H  
HETATM  158  H81 UNL     1      -3.250  -0.657   2.552  1.00  0.00           H  
HETATM  159  H82 UNL     1      -4.376   2.537  -1.830  1.00  0.00           H  
HETATM  160  H83 UNL     1      -4.841   0.961  -3.580  1.00  0.00           H  
HETATM  161  H84 UNL     1      -6.286   0.332  -2.775  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   77
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6   86   87
CONECT    6    7   21   76
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   88
CONECT   11   12
CONECT   12   13   15   89
CONECT   13   14   90   91
CONECT   14   92
CONECT   15   16   17   93
CONECT   16   94
CONECT   17   18   19   95
CONECT   18   96
CONECT   19   20   97
CONECT   20   98
CONECT   21   22   99  100
CONECT   22   23  101  102
CONECT   23   24   25   74
CONECT   24  103  104  105
CONECT   25   26   26   76
CONECT   26   27  106
CONECT   27   28  107  108
CONECT   28   29   74  109
CONECT   29   30   31   71
CONECT   30  110  111  112
CONECT   31   32  113  114
CONECT   32   33  115  116
CONECT   33   34   67  117
CONECT   34   35
CONECT   35   36   56  118
CONECT   36   37
CONECT   37   38   41  119
CONECT   38   39   39   40
CONECT   40  120
CONECT   41   42   54  121
CONECT   42   43
CONECT   43   44   52  122
CONECT   44   45
CONECT   45   46   48  123
CONECT   46   47  124  125
CONECT   47  126
CONECT   48   49   50  127
CONECT   49  128
CONECT   50   51   52  129
CONECT   51  130
CONECT   52   53  131
CONECT   53  132
CONECT   54   55   56  133
CONECT   55  134
CONECT   56   57  135
CONECT   57   58
CONECT   58   59   65  136
CONECT   59   60
CONECT   60   61  137  138
CONECT   61   62   63  139
CONECT   62  140
CONECT   63   64   65  141
CONECT   64  142
CONECT   65   66  143
CONECT   66  144
CONECT   67   68   69   71
CONECT   68  145  146  147
CONECT   69   70  148  149
CONECT   70  150
CONECT   71   72  151
CONECT   72   73  152  153
CONECT   73   74  154  155
CONECT   74   75
CONECT   75  156  157  158
CONECT   76   77  159
CONECT   77  160  161
END
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SMILES for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0032932 (Tuberoside C (Ullucus tuberosus))

InChI=1S/C53H84O24/c1-48(2)13-15-53(47(69)77-45-37(65)34(62)32(60)26(19-55)72-45)16-14-51(5)22(23(53)17-48)7-8-28-49(3)11-10-29(50(4,21-56)27(49)9-12-52(28,51)6)73-46-40(75-43-35(63)30(58)24(57)20-70-43)38(66)39(41(76-46)42(67)68)74-44-36(64)33(61)31(59)25(18-54)71-44/h7,23-41,43-46,54-66H,8-21H2,1-6H3,(H,67,68)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC53H84O24
Average Molecular Weight1105.2197
Monoisotopic Molecular Weight1104.535253616
IUPAC Name4-hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name4-hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number178894-84-3
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H84O24/c1-48(2)13-15-53(47(69)77-45-37(65)34(62)32(60)26(19-55)72-45)16-14-51(5)22(23(53)17-48)7-8-28-49(3)11-10-29(50(4,21-56)27(49)9-12-52(28,51)6)73-46-40(75-43-35(63)30(58)24(57)20-70-43)38(66)39(41(76-46)42(67)68)74-44-36(64)33(61)31(59)25(18-54)71-44/h7,23-41,43-46,54-66H,8-21H2,1-6H3,(H,67,68)
InChI KeyBLVIPBBMPJFHFA-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
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Oxane
  • Pyran
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.21 g/LALOGPS
logP0.46ALOGPS
logP-1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area391.2 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity258.98 m³·mol⁻¹ChemAxon
Polarizability116.65 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]-358.79530932474
DeepCCS[M+Na]+332.81430932474
AllCCS[M+H]+321.832859911
AllCCS[M+H-H2O]+322.232859911
AllCCS[M+NH4]+321.332859911
AllCCS[M+Na]+321.232859911
AllCCS[M-H]-288.032859911
AllCCS[M+Na-2H]-294.232859911
AllCCS[M+HCOO]-300.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 10V, Positive-QTOFsplash10-0573-2100203219-d1d8e81726d8415ecb2d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 20V, Positive-QTOFsplash10-0ar0-1200407449-e6504a5ee81059e2e46a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 40V, Positive-QTOFsplash10-0adi-4301904886-566ba6e7986e5ad45af32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 10V, Negative-QTOFsplash10-0fev-6700002039-192d72d4dcf0b03d8b0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 20V, Negative-QTOFsplash10-0081-6900004217-6aac855ea6f43e40f4782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 40V, Negative-QTOFsplash10-0035-8900003021-4f9df5954924abbbaf4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 10V, Positive-QTOFsplash10-0a70-4900131027-42eec8847ebb208efe502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 20V, Positive-QTOFsplash10-0pea-1901603313-10464a511523530c96bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 40V, Positive-QTOFsplash10-0a4r-5911002502-ec39afe8101deebc3d252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 10V, Negative-QTOFsplash10-0udi-2900000004-6cf493dce3f3eba4c07e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 20V, Negative-QTOFsplash10-0kc6-9500000003-e6e13a575934923894382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside C (Ullucus tuberosus) 40V, Negative-QTOFsplash10-0006-7300000912-327520a265293aa03aa22021-09-24Wishart 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 IDFDB010917
KNApSAcK IDC00057970
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85194512
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. (). Espada A, Jiménez C, Dopeso J, Riguera R. Tuberosides A, B, and C, Novel Triterpenoid Saponins from the Hypoglucaemic Fraction of Ullucus tuberosus. Liebigs Annalen 1996 May;1996(5):781-784. [Isolation]. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.