Hmdb loader

Showing metabocard for Lucyoside L (HMDB0031363)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:36 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031363
Secondary Accession Numbers
  • HMDB31363
Metabolite Identification
Common NameLucyoside L
DescriptionLucyoside L 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 Lucyoside L.
Structure
Data?1563862115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031363 (Lucyoside L)


  Mrv0541 05061305542D          

 67 74  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0031363 (Lucyoside L)

HMDB0031363
     RDKit          3D
Lucyoside L
143150  0  0  0  0  0  0  0  0999 V2000
   -6.9773    3.2421   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    3.3751   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    4.8651   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296    2.8701    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714    2.5183    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.6936    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    0.4102    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3132    0.2638   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031363 (Lucyoside L)


  Mrv0541 05061305542D          

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M  END
> <DATABASE_ID>
HMDB0031363

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,21,23-41,49-51,53-60H,8-20H2,1-6H3

> <INCHI_KEY>
LWMKKJBQNOLSBE-UHFFFAOYSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.1056

> <EXACT_MASS>
956.49808025

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.37710267449546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
-0.18182960466666787

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30819642142124

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84107580779952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
231.67410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031363 (Lucyoside L)

HMDB0031363
     RDKit          3D
Lucyoside L
143150  0  0  0  0  0  0  0  0999 V2000
   -6.9773    3.2421   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    3.3751   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0152    4.8651   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296    2.8701    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714    2.5183    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.6936    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    0.4102    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -0.6659    1.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3132    0.2638   -0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960   -0.9788   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215   -1.1859   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -2.4620   -2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4435   -3.3286   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748   -3.4498   -1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5426   -3.1948   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337   -4.2642   -2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -2.3593   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -2.9076   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -0.9867   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7512   -0.0140   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.4578    2.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.1344    2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.2219    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468    3.4362    2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    2.2804    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.0888   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.7892   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    1.6806    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.3642    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.8286    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    0.4186   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    0.0607   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -0.9832    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -1.2135    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -2.4627    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -3.1204    1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -4.2666    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -5.4414    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -5.3261    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -4.4331    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4324   -3.8707    0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.6872   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402   -4.3338   -1.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991   -2.3025   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210   -1.5168   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -0.5173   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -0.7264   -2.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    0.1850   -3.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   -0.0719   -2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6688    0.8412   -2.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    1.6271   -3.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113    2.0167   -3.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    1.8255   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    3.1508   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    0.8811   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.1082   -2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.6746    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -0.3017    3.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.8896    2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -3.0242    2.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.4353    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7730    3.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.1090    3.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.0289    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.3888    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    2.5885    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    2.7291   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6715    2.3148   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794    4.0994   -2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508    3.3194   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    5.1520   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463    5.4909   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963    5.0778    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8607    3.6979    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700    2.0604   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503    3.4214    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1400    1.8614    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3523   -1.8348   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2345   -2.3697   -3.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -4.3532   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -2.8948   -3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -4.1168   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9913   -3.6930   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7133   -3.8996   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5283   -2.3526   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1362   -2.4480    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4736   -0.6879    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6862    0.1684   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    0.4926    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    2.1772    3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    0.1327    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    1.1222    3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    4.3505    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    3.6651    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    3.1496    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    2.1398   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    2.6447   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    0.9219   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    2.4013    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.9193   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.8377    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3382   -1.7890    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    1.4772   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -0.2428   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.9939   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -0.3444   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -1.9210    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.0916    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -4.4731    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   -6.3555    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -5.4761    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -6.1477    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -5.5187    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   -4.0359   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -3.4758   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -4.3575   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -1.8814    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -0.6069   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284   -0.0147   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321   -1.1265   -2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    0.0288   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508    1.2491   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961    2.3052   -3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124    2.2579   -4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2626    1.5456   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    3.7231   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194    1.0830   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    0.2888   -2.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -1.1687    3.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    0.0262    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.5719    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.8977    3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.3458    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.0746    3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.6015    3.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    1.7148    4.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.2196    3.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    3.2661    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    4.1686    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    3.6309    3.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    3.6459    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    1.8374   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    3.4947   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
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PDB for HMDB0031363 (Lucyoside L)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.333  -0.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.333  -2.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -3.306   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -3.306   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -2.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.992  -4.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.010  -4.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -0.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335  -3.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.335  -0.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -2.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.335   1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.666  -0.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   2.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.666   2.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   1.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.333   2.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.333   0.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.666   3.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.333   3.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   4.391   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.992   5.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.011   5.572   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -2.536   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.333  -0.998   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   1.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   0.542   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.537  -5.934   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.002  -0.998   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.334  -3.308   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.334  -0.228   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668  -0.228   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.669  -0.998   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.334   1.312   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.669  -2.538   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003  -0.228   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.003  -3.308   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.335  -2.538   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668   1.314   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002   2.084   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.333   2.084   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002   3.624   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   4.394   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.334   4.394   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.333   3.624   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668   5.934   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.001   4.394   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.001   1.314   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.334   5.934   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.002  -0.998   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.334   1.312   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.334  -1.768   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.668  -1.768   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.669  -0.998   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.334  -3.308   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.669   0.542   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.004  -1.768   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      12.004   1.312   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.335   0.542   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       1.884  -1.603   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.813  -2.194   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    9                                                       
CONECT    4    2    6    7    8                                             
CONECT    5    2   30                                                       
CONECT    6    4    9   10                                                  
CONECT    7    4                                                            
CONECT    8    4   34                                                       
CONECT    9    3    6   11   12                                             
CONECT   10    6   13                                                       
CONECT   11    9   14   16                                                  
CONECT   12    9                                                            
CONECT   13   10   14                                                       
CONECT   14   11   13   15   67                                             
CONECT   15   14   17   18   66                                             
CONECT   16   11   19                                                       
CONECT   17   15   19   20                                                  
CONECT   18   15   21                                                       
CONECT   19   16   17                                                       
CONECT   20   17   22   25                                                  
CONECT   21   18   22                                                       
CONECT   22   20   21   23   24                                             
CONECT   23   22   26                                                       
CONECT   24   22   31   32                                                  
CONECT   25   20   27                                                       
CONECT   26   23   27                                                       
CONECT   27   25   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5   35   36                                                  
CONECT   31   24                                                            
CONECT   32   24   33                                                       
CONECT   33   32   56   57                                                  
CONECT   34    8                                                            
CONECT   35   30   37   38                                                  
CONECT   36   30   41                                                       
CONECT   37   35   39   40                                                  
CONECT   38   35   45                                                       
CONECT   39   37   41   42                                                  
CONECT   40   37                                                            
CONECT   41   36   39   43                                                  
CONECT   42   39                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   38   46   47                                                  
CONECT   46   45   48                                                       
CONECT   47   45   51   54                                                  
CONECT   48   46   49   50                                                  
CONECT   49   48   51   52                                                  
CONECT   50   48   55                                                       
CONECT   51   47   49   53                                                  
CONECT   52   49                                                            
CONECT   53   51                                                            
CONECT   54   47                                                            
CONECT   55   50                                                            
CONECT   56   33   58   59                                                  
CONECT   57   33   62                                                       
CONECT   58   56   60   61                                                  
CONECT   59   56                                                            
CONECT   60   58   62   63                                                  
CONECT   61   58                                                            
CONECT   62   57   60   64                                                  
CONECT   63   60                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   15                                                            
CONECT   67   14                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
Download

3D PDB for HMDB0031363 (Lucyoside L)

COMPND    HMDB0031363
HETATM    1  C1  UNL     1      -6.977   3.242  -2.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.252   3.375  -0.731  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.015   4.865  -0.477  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.130   2.870   0.345  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.471   2.518   1.650  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.185   1.694   1.395  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.594   0.410   0.789  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.276  -0.666   1.365  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.313   0.264  -0.379  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.696  -0.979  -0.926  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.321  -1.186  -2.226  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.675  -2.462  -2.625  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.443  -3.329  -2.866  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.675  -3.450  -1.731  1.00  0.00           O  
HETATM   15  C11 UNL     1      -7.543  -3.195  -1.657  1.00  0.00           C  
HETATM   16  O5  UNL     1      -8.134  -4.264  -2.373  1.00  0.00           O  
HETATM   17  C12 UNL     1      -8.703  -2.359  -1.171  1.00  0.00           C  
HETATM   18  O6  UNL     1      -9.262  -2.908  -0.001  1.00  0.00           O  
HETATM   19  C13 UNL     1      -8.211  -0.987  -0.872  1.00  0.00           C  
HETATM   20  O7  UNL     1      -8.751  -0.014  -1.713  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.546   1.458   2.715  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.081   1.134   2.706  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.312   2.222   1.962  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.647   3.436   2.817  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.914   2.280   0.633  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.242   2.089  -0.462  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.802   1.789  -0.570  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.112   1.681   0.743  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.693   0.364   0.789  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.176  -0.829   0.629  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.564   0.419  -0.480  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.982   0.061  -0.289  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.281  -0.983   0.750  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.608  -1.214   0.982  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.070  -2.463   0.636  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.605  -3.120   1.726  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.271  -4.267   1.523  1.00  0.00           C  
HETATM   38  C29 UNL     1       5.282  -5.441   1.582  1.00  0.00           C  
HETATM   39  O10 UNL     1       4.299  -5.326   0.618  1.00  0.00           O  
HETATM   40  C30 UNL     1       7.146  -4.433   0.325  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.432  -3.871   0.575  1.00  0.00           O  
HETATM   42  C31 UNL     1       6.622  -3.687  -0.862  1.00  0.00           C  
HETATM   43  O12 UNL     1       5.540  -4.334  -1.426  1.00  0.00           O  
HETATM   44  C32 UNL     1       6.199  -2.303  -0.350  1.00  0.00           C  
HETATM   45  O13 UNL     1       5.921  -1.517  -1.443  1.00  0.00           O  
HETATM   46  C33 UNL     1       6.876  -0.517  -1.638  1.00  0.00           C  
HETATM   47  O14 UNL     1       7.464  -0.726  -2.855  1.00  0.00           O  
HETATM   48  C34 UNL     1       8.403   0.185  -3.255  1.00  0.00           C  
HETATM   49  C35 UNL     1       9.686  -0.072  -2.475  1.00  0.00           C  
HETATM   50  O15 UNL     1      10.669   0.841  -2.852  1.00  0.00           O  
HETATM   51  C36 UNL     1       8.021   1.627  -3.068  1.00  0.00           C  
HETATM   52  O16 UNL     1       7.011   2.017  -3.953  1.00  0.00           O  
HETATM   53  C37 UNL     1       7.499   1.826  -1.673  1.00  0.00           C  
HETATM   54  O17 UNL     1       7.077   3.151  -1.488  1.00  0.00           O  
HETATM   55  C38 UNL     1       6.318   0.881  -1.497  1.00  0.00           C  
HETATM   56  O18 UNL     1       5.350   1.108  -2.447  1.00  0.00           O  
HETATM   57  C39 UNL     1       2.622  -0.675   2.070  1.00  0.00           C  
HETATM   58  C40 UNL     1       3.643  -0.302   3.129  1.00  0.00           C  
HETATM   59  C41 UNL     1       1.946  -1.890   2.564  1.00  0.00           C  
HETATM   60  O19 UNL     1       2.419  -3.024   2.392  1.00  0.00           O  
HETATM   61  C42 UNL     1       1.606   0.435   1.939  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.935   0.773   3.211  1.00  0.00           C  
HETATM   63  C44 UNL     1      -0.501   1.109   3.133  1.00  0.00           C  
HETATM   64  C45 UNL     1      -0.852   2.029   1.962  1.00  0.00           C  
HETATM   65  C46 UNL     1      -0.253   3.389   2.429  1.00  0.00           C  
HETATM   66  C47 UNL     1      -4.358   2.589   0.534  1.00  0.00           C  
HETATM   67  C48 UNL     1      -4.900   2.729  -0.860  1.00  0.00           C  
HETATM   68  H1  UNL     1      -6.671   2.315  -2.558  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.679   4.099  -2.690  1.00  0.00           H  
HETATM   70  H3  UNL     1      -8.051   3.319  -1.869  1.00  0.00           H  
HETATM   71  H4  UNL     1      -4.973   5.152  -0.777  1.00  0.00           H  
HETATM   72  H5  UNL     1      -6.746   5.491  -1.000  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.096   5.078   0.602  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.861   3.698   0.597  1.00  0.00           H  
HETATM   75  H8  UNL     1      -7.770   2.060  -0.064  1.00  0.00           H  
HETATM   76  H9  UNL     1      -6.150   3.421   2.168  1.00  0.00           H  
HETATM   77  H10 UNL     1      -7.140   1.861   2.206  1.00  0.00           H  
HETATM   78  H11 UNL     1      -6.352  -1.835  -0.309  1.00  0.00           H  
HETATM   79  H12 UNL     1      -7.235  -2.370  -3.574  1.00  0.00           H  
HETATM   80  H13 UNL     1      -5.733  -4.353  -3.173  1.00  0.00           H  
HETATM   81  H14 UNL     1      -4.849  -2.895  -3.694  1.00  0.00           H  
HETATM   82  H15 UNL     1      -5.015  -4.117  -1.101  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.991  -3.693  -0.833  1.00  0.00           H  
HETATM   84  H17 UNL     1      -8.713  -3.900  -3.089  1.00  0.00           H  
HETATM   85  H18 UNL     1      -9.528  -2.353  -1.933  1.00  0.00           H  
HETATM   86  H19 UNL     1     -10.136  -2.448   0.107  1.00  0.00           H  
HETATM   87  H20 UNL     1      -8.474  -0.688   0.183  1.00  0.00           H  
HETATM   88  H21 UNL     1      -9.686   0.168  -1.504  1.00  0.00           H  
HETATM   89  H22 UNL     1      -5.026   0.493   3.099  1.00  0.00           H  
HETATM   90  H23 UNL     1      -4.852   2.177   3.514  1.00  0.00           H  
HETATM   91  H24 UNL     1      -2.945   0.133   2.330  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.798   1.122   3.802  1.00  0.00           H  
HETATM   93  H26 UNL     1      -2.140   4.351   2.570  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.729   3.665   2.818  1.00  0.00           H  
HETATM   95  H28 UNL     1      -2.411   3.150   3.859  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.746   2.140  -1.463  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.382   2.645  -1.189  1.00  0.00           H  
HETATM   98  H31 UNL     1      -0.604   0.922  -1.269  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.783   2.401   0.631  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.476  -0.919  -0.473  1.00  0.00           H  
HETATM  101  H34 UNL     1      -1.130  -0.838   1.141  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.338  -1.789   0.812  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.524   1.477  -0.835  1.00  0.00           H  
HETATM  104  H37 UNL     1       1.119  -0.243  -1.277  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.564   0.994  -0.143  1.00  0.00           H  
HETATM  106  H39 UNL     1       3.355  -0.344  -1.280  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.850  -1.921   0.363  1.00  0.00           H  
HETATM  108  H41 UNL     1       4.298  -3.092   0.149  1.00  0.00           H  
HETATM  109  H42 UNL     1       6.976  -4.473   2.420  1.00  0.00           H  
HETATM  110  H43 UNL     1       5.900  -6.355   1.475  1.00  0.00           H  
HETATM  111  H44 UNL     1       4.761  -5.476   2.568  1.00  0.00           H  
HETATM  112  H45 UNL     1       4.152  -6.148   0.104  1.00  0.00           H  
HETATM  113  H46 UNL     1       7.315  -5.519   0.090  1.00  0.00           H  
HETATM  114  H47 UNL     1       9.002  -4.036  -0.219  1.00  0.00           H  
HETATM  115  H48 UNL     1       7.418  -3.476  -1.615  1.00  0.00           H  
HETATM  116  H49 UNL     1       5.592  -4.358  -2.428  1.00  0.00           H  
HETATM  117  H50 UNL     1       7.126  -1.881   0.114  1.00  0.00           H  
HETATM  118  H51 UNL     1       7.664  -0.607  -0.846  1.00  0.00           H  
HETATM  119  H52 UNL     1       8.628  -0.015  -4.357  1.00  0.00           H  
HETATM  120  H53 UNL     1      10.032  -1.126  -2.639  1.00  0.00           H  
HETATM  121  H54 UNL     1       9.508   0.029  -1.393  1.00  0.00           H  
HETATM  122  H55 UNL     1      11.151   1.249  -2.110  1.00  0.00           H  
HETATM  123  H56 UNL     1       8.896   2.305  -3.211  1.00  0.00           H  
HETATM  124  H57 UNL     1       7.412   2.258  -4.823  1.00  0.00           H  
HETATM  125  H58 UNL     1       8.263   1.546  -0.931  1.00  0.00           H  
HETATM  126  H59 UNL     1       7.698   3.723  -1.985  1.00  0.00           H  
HETATM  127  H60 UNL     1       5.919   1.083  -0.502  1.00  0.00           H  
HETATM  128  H61 UNL     1       5.229   0.289  -2.978  1.00  0.00           H  
HETATM  129  H62 UNL     1       4.246  -1.169   3.456  1.00  0.00           H  
HETATM  130  H63 UNL     1       3.061   0.026   4.023  1.00  0.00           H  
HETATM  131  H64 UNL     1       4.257   0.572   2.840  1.00  0.00           H  
HETATM  132  H65 UNL     1       1.001  -1.898   3.107  1.00  0.00           H  
HETATM  133  H66 UNL     1       2.270   1.346   1.703  1.00  0.00           H  
HETATM  134  H67 UNL     1       1.025  -0.075   3.959  1.00  0.00           H  
HETATM  135  H68 UNL     1       1.502   1.602   3.744  1.00  0.00           H  
HETATM  136  H69 UNL     1      -0.745   1.715   4.059  1.00  0.00           H  
HETATM  137  H70 UNL     1      -1.110   0.220   3.208  1.00  0.00           H  
HETATM  138  H71 UNL     1       0.881   3.266   2.434  1.00  0.00           H  
HETATM  139  H72 UNL     1      -0.390   4.169   1.658  1.00  0.00           H  
HETATM  140  H73 UNL     1      -0.499   3.631   3.448  1.00  0.00           H  
HETATM  141  H74 UNL     1      -4.509   3.646   0.940  1.00  0.00           H  
HETATM  142  H75 UNL     1      -4.865   1.837  -1.464  1.00  0.00           H  
HETATM  143  H76 UNL     1      -4.247   3.495  -1.375  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   67
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   21   66
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   78
CONECT   11   12
CONECT   12   13   15   79
CONECT   13   14   80   81
CONECT   14   82
CONECT   15   16   17   83
CONECT   16   84
CONECT   17   18   19   85
CONECT   18   86
CONECT   19   20   87
CONECT   20   88
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   25   64
CONECT   24   93   94   95
CONECT   25   26   26   66
CONECT   26   27   96
CONECT   27   28   97   98
CONECT   28   29   64   99
CONECT   29   30   31   61
CONECT   30  100  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34   57  107
CONECT   34   35
CONECT   35   36   44  108
CONECT   36   37
CONECT   37   38   40  109
CONECT   38   39  110  111
CONECT   39  112
CONECT   40   41   42  113
CONECT   41  114
CONECT   42   43   44  115
CONECT   43  116
CONECT   44   45  117
CONECT   45   46
CONECT   46   47   55  118
CONECT   47   48
CONECT   48   49   51  119
CONECT   49   50  120  121
CONECT   50  122
CONECT   51   52   53  123
CONECT   52  124
CONECT   53   54   55  125
CONECT   54  126
CONECT   55   56  127
CONECT   56  128
CONECT   57   58   59   61
CONECT   58  129  130  131
CONECT   59   60   60  132
CONECT   61   62  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67  142  143
END
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SMILES for HMDB0031363 (Lucyoside L)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031363 (Lucyoside L)

InChI=1S/C48H76O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,21,23-41,49-51,53-60H,8-20H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidHMDB
Chemical FormulaC48H76O19
Average Molecular Weight957.1056
Monoisotopic Molecular Weight956.49808025
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number100179-68-8
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,21,23-41,49-51,53-60H,8-20H2,1-6H3
InChI KeyLWMKKJBQNOLSBE-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
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aldehyde
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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 Solubility0.48 g/LALOGPS
logP1.56ALOGPS
logP-0.18ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity231.67 m³·mol⁻¹ChemAxon
Polarizability101.38 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-331.64930932474
DeepCCS[M+Na]+305.69430932474
AllCCS[M+H]+301.332859911
AllCCS[M+H-H2O]+301.632859911
AllCCS[M+NH4]+301.132859911
AllCCS[M+Na]+301.032859911
AllCCS[M-H]-262.832859911
AllCCS[M+Na-2H]-269.032859911
AllCCS[M+HCOO]-275.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.19 minutes32390414
Predicted by Siyang on May 30, 202215.5433 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid174.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3245.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid156.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid200.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid480.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid746.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)667.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1077.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid625.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1704.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid446.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid463.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate339.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 10V, Positive-QTOFsplash10-00ps-0100307904-9ebc7d62b49bc18639b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 20V, Positive-QTOFsplash10-017i-0200509400-b25698be0f20acc6109c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 40V, Positive-QTOFsplash10-02u0-0500729311-608f7088a917e8383dc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 10V, Negative-QTOFsplash10-0573-1300107916-d3e4d85d6c6b5788de272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 20V, Negative-QTOFsplash10-01u0-1900107613-561799bb9188c6c1be062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 40V, Negative-QTOFsplash10-01z9-5900116100-356c0c8193d4843180792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 10V, Negative-QTOFsplash10-0a4i-0000000529-5c6d1449add7c78388c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 20V, Negative-QTOFsplash10-0a4l-5500001796-7fb9316e0e9b30b96b3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 40V, Negative-QTOFsplash10-052f-9200003430-bf1fe7ba0a68214656bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 10V, Positive-QTOFsplash10-0a4i-0000021509-6c1210555d067f5cb6b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 20V, Positive-QTOFsplash10-05mn-0100910303-cb45522160f192f486fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside L 40V, Positive-QTOFsplash10-06r5-7212509462-196201b5b2f257edb3432021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB003430
KNApSAcK IDC00056311
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751156
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.