Hmdb loader

Showing metabocard for Lucyoside N (HMDB0041040)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:40:43 UTC
Update Date2022-03-07 02:56:51 UTC
HMDB IDHMDB0041040
Secondary Accession Numbers
  • HMDB41040
Metabolite Identification
Common NameLucyoside N
DescriptionLucyoside N 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 N.
Structure
Data?1563863617
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041040 (Lucyoside N)


  Mrv0541 05061312212D          

 46 51  0  0  0  0            999 V2000
   -1.0633    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5056    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2177    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041040 (Lucyoside N)

HMDB0041040
     RDKit          3D
Lucyoside N
104109  0  0  0  0  0  0  0  0999 V2000
   -6.2078    2.6156    2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    2.2659    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668    3.4822    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    2.1166   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    0.8061   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.3638   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    0.4895   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.0910   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
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 21 73  1  0
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 30 84  1  0
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 39 98  1  0
 39 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
M  END
Download

3D SDF for HMDB0041040 (Lucyoside N)


  Mrv0541 05061312212D          

 46 51  0  0  0  0            999 V2000
   -1.0633    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -2.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    2.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9209    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    1.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041040

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)

> <INCHI_KEY>
JAJHTUPNVRLALX-UHFFFAOYSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.8397

> <EXACT_MASS>
650.402998076

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.70370328785326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3124155639999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.208512554972469

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643577927267818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723758964889

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.328

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041040 (Lucyoside N)

HMDB0041040
     RDKit          3D
Lucyoside N
104109  0  0  0  0  0  0  0  0999 V2000
   -6.2078    2.6156    2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    2.2659    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668    3.4822    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    2.1166   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    0.8061   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    0.3638   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    0.4895   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    0.0910   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -1.0454   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.2584   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -2.6284   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.2190   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.6760   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.1185   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.1560   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -0.5412   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819    0.1344   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    1.3147   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    2.3952   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    3.6228   -1.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    1.1840   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    2.1539    0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.2150   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.2379    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.5538    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.4414    1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -1.4786    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6306    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -2.9179    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -2.9510    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -1.3292    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -0.1894    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.3730    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.6706    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.8039    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -0.2269    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.6894    1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -1.4656    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7947   -1.5712   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -0.3609   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629   -0.7841   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6437   -1.0858   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -0.8176   -2.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247   -0.1507    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3376    1.1448    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263    1.2012   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    1.6985    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828    3.1602    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0646    3.2371    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7958    4.4025    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2407    3.3759    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    3.5743   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    2.4973    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    2.9572   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    0.9641   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    0.9119   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.9923   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.3957   -2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -1.8842   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -2.6217   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -3.4050   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -2.8101   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.0522   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    0.6809   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.2544   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.3577   -2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -2.0673   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.6253   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    1.6089   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759    2.1635   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    2.5977   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461    3.8738   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9891    1.3304   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9991    2.2595    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -0.9311   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -0.4720    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144   -1.5489    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    0.1762    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.4037    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -1.0686    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.8299    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -3.1860    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -3.6606    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1274   -3.4884    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -2.3323    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -0.4916    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.6647    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.7064    2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.2302    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -2.8000    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.8507    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -1.6131    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.7757    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595    0.1935    2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.6164    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.4425    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -2.4155    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.9481   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -2.4291    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -1.3108   -3.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309   -1.0230    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -0.1060    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0675    1.2916    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    1.6626   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 45  2  1  0
 40  5  1  0
 36  6  1  0
 34  9  1  0
 31 10  1  0
 25 16  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
M  END
Download

PDB for HMDB0041040 (Lucyoside N)

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      -1.985   0.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.985  -1.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.650  -2.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682  -1.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.682   0.116   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.650   0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.016  -2.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.348  -1.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.348   0.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.016   0.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.677   0.885   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.677   2.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.348   3.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.016   2.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.006   0.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.333   0.885   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.333   2.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.006   3.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.657   3.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.657   4.713   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.333   5.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.006   4.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.422  -3.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.121  -3.535   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.650  -4.872   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.562   6.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.104   6.811   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.992   5.484   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.670   1.648   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.670   0.106   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.007   2.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.677  -0.658   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.348   1.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.682   1.658   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.319  -2.197   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.652  -1.426   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.986  -2.196   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.320  -1.425   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.319   0.115   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.985   0.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.652   0.114   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.653  -2.195   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.654  -3.735   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.653   0.885   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.985   2.424   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.318   0.883   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   34                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   33                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   32                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26   27                                             
CONECT   22   18   21                                                       
CONECT   23    3                                                            
CONECT   24    3   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   11                                                            
CONECT   33    9                                                            
CONECT   34    5                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END
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3D PDB for HMDB0041040 (Lucyoside N)

COMPND    HMDB0041040
HETATM    1  C1  UNL     1      -6.208   2.616   2.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.374   2.266   0.606  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.167   3.482   0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.082   2.117  -0.091  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.741   0.806  -0.672  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.323   0.364  -0.530  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.530   0.490  -1.571  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.107   0.091  -1.583  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.812  -1.045  -0.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.642  -1.258  -0.661  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.837  -2.628  -1.334  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.399  -0.219  -1.477  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.775  -0.676  -1.842  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.557  -1.118  -0.659  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.529  -0.156  -0.419  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.810  -0.541  -0.744  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.182   0.134  -1.872  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.848   1.315  -1.741  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.931   2.395  -1.281  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.565   3.623  -1.123  1.00  0.00           O  
HETATM   21  C18 UNL     1       8.121   1.184  -0.937  1.00  0.00           C  
HETATM   22  O4  UNL     1       8.113   2.154   0.057  1.00  0.00           O  
HETATM   23  C19 UNL     1       8.194  -0.215  -0.327  1.00  0.00           C  
HETATM   24  O5  UNL     1       9.211  -0.238   0.624  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.841  -0.554   0.290  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.699   0.441   1.292  1.00  0.00           O  
HETATM   27  C21 UNL     1       2.843  -1.479   0.571  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.449  -0.631   1.709  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.273  -2.918   0.987  1.00  0.00           C  
HETATM   30  O7  UNL     1       4.639  -2.951   1.209  1.00  0.00           O  
HETATM   31  C24 UNL     1       1.368  -1.329   0.654  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.944  -0.189   1.489  1.00  0.00           C  
HETATM   33  C26 UNL     1      -0.431   0.373   1.268  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.411  -0.671   0.744  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.352  -1.804   1.745  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.812  -0.227   0.693  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.015   0.689   1.902  1.00  0.00           C  
HETATM   38  C31 UNL     1      -3.715  -1.466   0.912  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.795  -1.571  -0.122  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.656  -0.361  -0.362  1.00  0.00           C  
HETATM   41  C34 UNL     1      -6.463  -0.784  -1.569  1.00  0.00           C  
HETATM   42  O8  UNL     1      -7.644  -1.086  -1.465  1.00  0.00           O  
HETATM   43  O9  UNL     1      -5.811  -0.818  -2.774  1.00  0.00           O  
HETATM   44  C35 UNL     1      -6.625  -0.151   0.732  1.00  0.00           C  
HETATM   45  C36 UNL     1      -7.338   1.145   0.506  1.00  0.00           C  
HETATM   46  O10 UNL     1      -8.126   1.201  -0.637  1.00  0.00           O  
HETATM   47  H1  UNL     1      -6.223   1.698   2.717  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.283   3.160   2.283  1.00  0.00           H  
HETATM   49  H3  UNL     1      -7.065   3.237   2.450  1.00  0.00           H  
HETATM   50  H4  UNL     1      -6.796   4.402   0.524  1.00  0.00           H  
HETATM   51  H5  UNL     1      -8.241   3.376   0.290  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.984   3.574  -1.038  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.283   2.497   0.595  1.00  0.00           H  
HETATM   54  H8  UNL     1      -5.057   2.957  -0.873  1.00  0.00           H  
HETATM   55  H9  UNL     1      -4.953   0.964  -1.792  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.917   0.912  -2.489  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.532   0.992  -1.427  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.971  -0.396  -2.597  1.00  0.00           H  
HETATM   59  H13 UNL     1      -1.451  -1.884  -0.960  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.142  -2.622  -2.208  1.00  0.00           H  
HETATM   61  H15 UNL     1       0.441  -3.405  -0.638  1.00  0.00           H  
HETATM   62  H16 UNL     1       1.832  -2.810  -1.695  1.00  0.00           H  
HETATM   63  H17 UNL     1       0.927   0.052  -2.422  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.570   0.681  -0.814  1.00  0.00           H  
HETATM   65  H19 UNL     1       3.273   0.254  -2.252  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.799  -1.358  -2.718  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.080  -2.067  -1.041  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.690  -1.625  -1.097  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.168   1.609  -2.786  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.376   2.164  -0.353  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.113   2.598  -2.038  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.546   3.874  -0.167  1.00  0.00           H  
HETATM   73  H27 UNL     1       8.989   1.330  -1.570  1.00  0.00           H  
HETATM   74  H28 UNL     1       8.999   2.259   0.482  1.00  0.00           H  
HETATM   75  H29 UNL     1       8.460  -0.931  -1.121  1.00  0.00           H  
HETATM   76  H30 UNL     1      10.046  -0.472   0.166  1.00  0.00           H  
HETATM   77  H31 UNL     1       7.014  -1.549   0.773  1.00  0.00           H  
HETATM   78  H32 UNL     1       7.346   0.176   1.993  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.620   0.404   1.429  1.00  0.00           H  
HETATM   80  H34 UNL     1       4.496  -1.069   1.817  1.00  0.00           H  
HETATM   81  H35 UNL     1       2.989  -0.830   2.675  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.786  -3.186   1.949  1.00  0.00           H  
HETATM   83  H37 UNL     1       2.924  -3.661   0.247  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.127  -3.488   0.531  1.00  0.00           H  
HETATM   85  H39 UNL     1       1.042  -2.332   1.077  1.00  0.00           H  
HETATM   86  H40 UNL     1       1.081  -0.492   2.574  1.00  0.00           H  
HETATM   87  H41 UNL     1       1.638   0.665   1.345  1.00  0.00           H  
HETATM   88  H42 UNL     1      -0.759   0.706   2.267  1.00  0.00           H  
HETATM   89  H43 UNL     1      -0.472   1.230   0.585  1.00  0.00           H  
HETATM   90  H44 UNL     1      -1.264  -2.800   1.325  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.286  -1.851   2.396  1.00  0.00           H  
HETATM   92  H46 UNL     1      -0.594  -1.613   2.572  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.067   0.776   2.177  1.00  0.00           H  
HETATM   94  H48 UNL     1      -2.559   0.193   2.821  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.454   1.616   1.771  1.00  0.00           H  
HETATM   96  H50 UNL     1      -4.201  -1.442   1.888  1.00  0.00           H  
HETATM   97  H51 UNL     1      -3.124  -2.415   0.721  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.350  -1.948  -1.072  1.00  0.00           H  
HETATM   99  H53 UNL     1      -5.446  -2.429   0.222  1.00  0.00           H  
HETATM  100  H54 UNL     1      -6.193  -1.311  -3.547  1.00  0.00           H  
HETATM  101  H55 UNL     1      -7.331  -1.023   0.710  1.00  0.00           H  
HETATM  102  H56 UNL     1      -6.205  -0.106   1.760  1.00  0.00           H  
HETATM  103  H57 UNL     1      -8.068   1.292   1.375  1.00  0.00           H  
HETATM  104  H58 UNL     1      -7.618   1.663  -1.364  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   45
CONECT    3   50   51   52
CONECT    4    5   53   54
CONECT    5    6   40   55
CONECT    6    7    7   36
CONECT    7    8   56
CONECT    8    9   57   58
CONECT    9   10   34   59
CONECT   10   11   12   31
CONECT   11   60   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   27   67
CONECT   15   16
CONECT   16   17   25   68
CONECT   17   18
CONECT   18   19   21   69
CONECT   19   20   70   71
CONECT   20   72
CONECT   21   22   23   73
CONECT   22   74
CONECT   23   24   25   75
CONECT   24   76
CONECT   25   26   77
CONECT   26   78
CONECT   27   28   29   31
CONECT   28   79   80   81
CONECT   29   30   82   83
CONECT   30   84
CONECT   31   32   85
CONECT   32   33   86   87
CONECT   33   34   88   89
CONECT   34   35   36
CONECT   35   90   91   92
CONECT   36   37   38
CONECT   37   93   94   95
CONECT   38   39   96   97
CONECT   39   40   98   99
CONECT   40   41   44
CONECT   41   42   42   43
CONECT   43  100
CONECT   44   45  101  102
CONECT   45   46  103
CONECT   46  104
END
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SMILES for HMDB0041040 (Lucyoside N)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O
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INCHI for HMDB0041040 (Lucyoside N)

InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
3-O-beta-D-Galactopyranosyl-(1----2)-beta-D-glucuronopyranosyl-28- O-beta-D-xylopyranosyl-(1----4)-(beta-D-glucopyranosyl-(1----3))-alpha-L -rhamnopyranosyl-(1----2)-alpha-arabinopyranosyl quillaic acidHMDB
3-beta-D-Galactopyranosyl-(1-2)-glucuronylpyranosyl-28-xylopyranosyl-(1-4)-(glucopyranosyl-(1-3))-rhamnopyranosyl-(1-2)-arabinopyranosyl quillaic acidHMDB
3-O-Glucopyranosyl-21-hydroxyhederangeninHMDB
Lucyoside NMeSH
Chemical FormulaC36H58O10
Average Molecular Weight650.8397
Monoisotopic Molecular Weight650.402998076
IUPAC Name3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number152845-77-7
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O
InChI Identifier
InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)
InChI KeyJAJHTUPNVRLALX-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
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point221 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.063 g/LALOGPS
logP2.81ALOGPS
logP2.31ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity169.33 m³·mol⁻¹ChemAxon
Polarizability72.7 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+243.20231661259
DarkChem[M-H]-234.32931661259
DeepCCS[M+H]+249.15730932474
DeepCCS[M-H]-246.76130932474
DeepCCS[M-2H]-279.81730932474
DeepCCS[M+Na]+255.06930932474
AllCCS[M+H]+249.032859911
AllCCS[M+H-H2O]+248.432859911
AllCCS[M+NH4]+249.632859911
AllCCS[M+Na]+249.732859911
AllCCS[M-H]-226.132859911
AllCCS[M+Na-2H]-230.332859911
AllCCS[M+HCOO]-235.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lucyoside NCC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O3206.1Standard polar33892256
Lucyoside NCC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O4632.7Standard non polar33892256
Lucyoside NCC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O5438.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lucyoside N,1TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5307.9Semi standard non polar33892256
Lucyoside N,1TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5305.7Semi standard non polar33892256
Lucyoside N,1TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5299.7Semi standard non polar33892256
Lucyoside N,1TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5269.0Semi standard non polar33892256
Lucyoside N,1TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5324.4Semi standard non polar33892256
Lucyoside N,1TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5284.8Semi standard non polar33892256
Lucyoside N,1TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5205.9Semi standard non polar33892256
Lucyoside N,2TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5262.7Semi standard non polar33892256
Lucyoside N,2TMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5125.2Semi standard non polar33892256
Lucyoside N,2TMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5221.3Semi standard non polar33892256
Lucyoside N,2TMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5252.1Semi standard non polar33892256
Lucyoside N,2TMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5241.5Semi standard non polar33892256
Lucyoside N,2TMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5092.1Semi standard non polar33892256
Lucyoside N,2TMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5190.1Semi standard non polar33892256
Lucyoside N,2TMS,isomer #16CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5228.8Semi standard non polar33892256
Lucyoside N,2TMS,isomer #17CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5095.6Semi standard non polar33892256
Lucyoside N,2TMS,isomer #18CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5191.3Semi standard non polar33892256
Lucyoside N,2TMS,isomer #19CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5143.6Semi standard non polar33892256
Lucyoside N,2TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5248.8Semi standard non polar33892256
Lucyoside N,2TMS,isomer #20CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5236.9Semi standard non polar33892256
Lucyoside N,2TMS,isomer #21CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C5090.6Semi standard non polar33892256
Lucyoside N,2TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5241.0Semi standard non polar33892256
Lucyoside N,2TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5272.5Semi standard non polar33892256
Lucyoside N,2TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5133.1Semi standard non polar33892256
Lucyoside N,2TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5232.3Semi standard non polar33892256
Lucyoside N,2TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5237.3Semi standard non polar33892256
Lucyoside N,2TMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5230.4Semi standard non polar33892256
Lucyoside N,2TMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5264.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5183.6Semi standard non polar33892256
Lucyoside N,3TMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5156.3Semi standard non polar33892256
Lucyoside N,3TMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5018.9Semi standard non polar33892256
Lucyoside N,3TMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5105.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5040.4Semi standard non polar33892256
Lucyoside N,3TMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5128.2Semi standard non polar33892256
Lucyoside N,3TMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C4970.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #16CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5175.2Semi standard non polar33892256
Lucyoside N,3TMS,isomer #17CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5146.5Semi standard non polar33892256
Lucyoside N,3TMS,isomer #18CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O4999.3Semi standard non polar33892256
Lucyoside N,3TMS,isomer #19CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5087.6Semi standard non polar33892256
Lucyoside N,3TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5166.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #20CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5141.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #21CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O4998.9Semi standard non polar33892256
Lucyoside N,3TMS,isomer #22CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5082.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #23CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5034.4Semi standard non polar33892256
Lucyoside N,3TMS,isomer #24CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5118.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #25CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C4962.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #26CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5155.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #27CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5008.7Semi standard non polar33892256
Lucyoside N,3TMS,isomer #28CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5097.8Semi standard non polar33892256
Lucyoside N,3TMS,isomer #29CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O4977.4Semi standard non polar33892256
Lucyoside N,3TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5183.5Semi standard non polar33892256
Lucyoside N,3TMS,isomer #30CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5064.2Semi standard non polar33892256
Lucyoside N,3TMS,isomer #31CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C4905.6Semi standard non polar33892256
Lucyoside N,3TMS,isomer #32CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O4994.1Semi standard non polar33892256
Lucyoside N,3TMS,isomer #33CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5082.9Semi standard non polar33892256
Lucyoside N,3TMS,isomer #34CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C4933.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #35CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O[Si](C)(C)C4970.4Semi standard non polar33892256
Lucyoside N,3TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O5039.1Semi standard non polar33892256
Lucyoside N,3TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5124.1Semi standard non polar33892256
Lucyoside N,3TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5183.0Semi standard non polar33892256
Lucyoside N,3TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5147.5Semi standard non polar33892256
Lucyoside N,3TMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CC1O4991.7Semi standard non polar33892256
Lucyoside N,3TMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C5083.3Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5510.7Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5531.2Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5514.4Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5494.4Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5526.9Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5495.4Semi standard non polar33892256
Lucyoside N,1TBDMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5430.1Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5689.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5574.6Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5663.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5697.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5663.2Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5530.0Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5621.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #16CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5651.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #17CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5537.7Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #18CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5624.9Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #19CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5556.6Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5672.1Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #20CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5643.8Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #21CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C5513.3Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5663.7Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5674.4Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CC1O5549.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O[Si](C)(C)C(C)(C)C5638.5Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5688.9Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5680.4Semi standard non polar33892256
Lucyoside N,2TBDMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O5697.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lucyoside N GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 10V, Positive-QTOFsplash10-0fzi-0000908000-387e90afc193557fd8192015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 20V, Positive-QTOFsplash10-00di-0000901000-b38574c1ba3be0aa6e002015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 40V, Positive-QTOFsplash10-00dl-0111900000-9730c28bf1d9b45035ba2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 10V, Negative-QTOFsplash10-00lb-0100529000-6df34f1ea030675a39d42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 20V, Negative-QTOFsplash10-00kr-1100913000-ba6b5ad86409abcc52922015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 40V, Negative-QTOFsplash10-0a4u-2000900000-d8d9ec37727ea222b9772015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 10V, Negative-QTOFsplash10-0002-0000009000-b49bf501f14990a9f7472021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 20V, Negative-QTOFsplash10-0002-5000139000-97e512686a35a83b39b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 40V, Negative-QTOFsplash10-052f-9000021000-3e42eefeb916dcb629302021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 10V, Positive-QTOFsplash10-0fki-0000905000-8971b1961a13b18d2e932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 20V, Positive-QTOFsplash10-0ufr-0509703000-2f45a11c0c8903543cbc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lucyoside N 40V, Positive-QTOFsplash10-0a4i-2429230000-40bea606eb5eef6af6122021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020912
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78407206
PDB IDNot Available
ChEBI ID176279
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.