Hmdb loader

Showing metabocard for Lyciumoside III (HMDB0039553)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:03:00 UTC
Update Date2022-03-07 02:56:15 UTC
HMDB IDHMDB0039553
Secondary Accession Numbers
  • HMDB39553
Metabolite Identification
Common NameLyciumoside III
DescriptionLyciumoside III belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Lyciumoside III.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039553 (Lyciumoside III)

  Mrv0541 05061311142D          

 45 46  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039553 (Lyciumoside III)

HMDB0039553
     RDKit          3D
Lyciumoside III
101102  0  0  0  0  0  0  0  0999 V2000
    5.7921    1.3160   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45101  1  0
M  END
Download

3D SDF for HMDB0039553 (Lyciumoside III)

  Mrv0541 05061311142D          

 45 46  0  0  0  0            999 V2000
   -8.3822   14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   15.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  3  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  4  1  0  0  0  0
 31  5  1  0  0  0  0
 31 22  1  0  0  0  0
 32  6  1  0  0  0  0
 32  7  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 31  1  0  0  0  0
 42 20  1  0  0  0  0
 42 29  1  0  0  0  0
 43 21  1  0  0  0  0
 43 30  1  0  0  0  0
 44 22  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 45 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039553

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+

> <INCHI_KEY>
OZHKUJVWCFTHRG-IDXRHMDNSA-N

> <FORMULA>
C32H56O13

> <MOLECULAR_WEIGHT>
648.7792

> <EXACT_MASS>
648.372091878

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
70.65482118729133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.2848109006666647

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428368238547744

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908244518626116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083852137968

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
164.98600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039553 (Lyciumoside III)

HMDB0039553
     RDKit          3D
Lyciumoside III
101102  0  0  0  0  0  0  0  0999 V2000
    5.7921    1.3160   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    0.0190   -1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323   -0.8243   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -2.2006   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -0.9544    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -1.5792   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.6936    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0822   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.2447   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.1996    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.1418    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.3970    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -0.3885    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -1.8753    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.1400    2.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072   -0.0708    2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    0.4166    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0195    0.1454    0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.2299    0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5201    1.2372   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5407    0.3762   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7614    1.1563   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4752    1.7543   -2.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9152   -0.4565    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3073   -1.7349    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7558    0.1971    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9811    0.6786    2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8113    1.3682    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4514    2.5872    1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.2574   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -1.7275   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    0.3788   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.1618   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -0.2303    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    0.0309   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    1.4251    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    1.9200   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8278    1.6239   -2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486    2.2269   -2.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8313    1.4947    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7014    2.0105    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180   -0.0148    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7671   -0.4583    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805   -0.5483    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564   -1.9369    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.9893   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    1.7823   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.4083   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.7575   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029   -2.8537    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116   -2.1497   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -1.5395    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.0403    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.0412   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -2.6574   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.3094    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.1964   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.6245   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.8571   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -1.9977    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -1.4768   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    0.8915   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.5265    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    1.4981    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -2.1133    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -2.3805    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -2.2748    2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.2856    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068   -0.1217    3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294    0.2920    2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -1.1941    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    1.5007    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2436    2.2134    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3083   -0.3264   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0842    1.9293   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6154    0.4822   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7188    2.7123   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0170   -0.6952    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5443   -2.1719    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3968   -0.5684    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0193    0.5442    3.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2892    1.3933    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8380    2.9326    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -2.0144   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -2.3790    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441   -1.8718   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577    1.4394   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    0.1889   -2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653   -0.2317   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.2321   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685   -0.2862   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5924    3.0308   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159    2.1207   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330    0.5542   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837    3.1581   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    1.8000   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5979    2.0833    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594   -0.4820   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6426   -0.0391    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074   -0.2291    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006   -2.1817    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 28 19  1  0
 44 35  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
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 31 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
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 32 89  1  0
 33 90  1  0
 35 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
 43 99  1  0
 44100  1  0
 45101  1  0
M  END
Download

PDB for HMDB0039553 (Lyciumoside III)

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     -15.647  26.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231  14.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  17.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.567  29.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.107  26.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  33.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  32.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.671  33.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004  32.340   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004  30.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.671  30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.337  27.720   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.003  34.650   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -14.671  34.650   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -17.338  33.110   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -17.338  30.030   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -13.337  30.800   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -14.671  28.490   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   31                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7    1   32                                                       
CONECT    8   10   11                                                       
CONECT    9   12   15                                                       
CONECT   10    8   18                                                       
CONECT   11    8   19                                                       
CONECT   12    9   18                                                       
CONECT   13   14   19                                                       
CONECT   14   13   22                                                       
CONECT   15    9   32                                                       
CONECT   16   20   33                                                       
CONECT   17   21   34                                                       
CONECT   18    2   10   12                                                  
CONECT   19    3   11   13                                                  
CONECT   20   16   23   42                                                  
CONECT   21   17   24   43                                                  
CONECT   22   14   31   44                                                  
CONECT   23   20   25   35                                                  
CONECT   24   21   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   28   38                                                  
CONECT   27   25   29   39                                                  
CONECT   28   26   30   40                                                  
CONECT   29   27   42   44                                                  
CONECT   30   28   43   45                                                  
CONECT   31    4    5   22   41                                             
CONECT   32    6    7   15   45                                             
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   31                                                            
CONECT   42   20   29                                                       
CONECT   43   21   30                                                       
CONECT   44   22   29                                                       
CONECT   45   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END
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3D PDB for HMDB0039553 (Lyciumoside III)

COMPND    HMDB0039553
HETATM    1  C1  UNL     1       5.792   1.316  -1.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.013   0.019  -1.577  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.232  -0.824  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.747  -2.201  -0.708  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.859  -0.954   0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.857  -1.579  -0.628  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.506  -1.694   0.022  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.446  -1.082  -0.447  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.568  -0.245  -1.660  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.064  -1.200   0.214  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.376   0.142   0.629  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.620   0.397   1.304  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.562  -0.388   1.768  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.389  -1.875   1.608  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.725   0.140   2.457  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.107  -0.071   2.027  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.625   0.417   0.759  1.00  0.00           C  
HETATM   18  O1  UNL     1      -7.020   0.145   0.638  1.00  0.00           O  
HETATM   19  C18 UNL     1      -7.802   1.230   0.545  1.00  0.00           C  
HETATM   20  O2  UNL     1      -8.520   1.237  -0.629  1.00  0.00           O  
HETATM   21  C19 UNL     1      -9.541   0.376  -0.765  1.00  0.00           C  
HETATM   22  C20 UNL     1     -10.761   1.156  -1.268  1.00  0.00           C  
HETATM   23  O3  UNL     1     -10.475   1.754  -2.504  1.00  0.00           O  
HETATM   24  C21 UNL     1      -9.915  -0.456   0.397  1.00  0.00           C  
HETATM   25  O4  UNL     1      -9.307  -1.735   0.365  1.00  0.00           O  
HETATM   26  C22 UNL     1      -9.756   0.197   1.728  1.00  0.00           C  
HETATM   27  O5  UNL     1     -10.981   0.679   2.221  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.811   1.368   1.674  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.451   2.587   1.545  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.079  -0.257  -0.458  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.501  -1.727  -0.514  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.768   0.379  -1.691  1.00  0.00           C  
HETATM   33  O7  UNL     1      -3.751  -0.162  -0.704  1.00  0.00           O  
HETATM   34  O8  UNL     1       7.115  -0.230   0.518  1.00  0.00           O  
HETATM   35  C27 UNL     1       8.370   0.031  -0.025  1.00  0.00           C  
HETATM   36  O9  UNL     1       8.501   1.425   0.014  1.00  0.00           O  
HETATM   37  C28 UNL     1       9.638   1.920  -0.553  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.828   1.624  -2.007  1.00  0.00           C  
HETATM   39  O10 UNL     1      11.049   2.227  -2.396  1.00  0.00           O  
HETATM   40  C30 UNL     1      10.831   1.495   0.279  1.00  0.00           C  
HETATM   41  O11 UNL     1      10.701   2.010   1.544  1.00  0.00           O  
HETATM   42  C31 UNL     1      10.818  -0.015   0.328  1.00  0.00           C  
HETATM   43  O12 UNL     1      11.767  -0.458   1.250  1.00  0.00           O  
HETATM   44  C32 UNL     1       9.481  -0.548   0.794  1.00  0.00           C  
HETATM   45  O13 UNL     1       9.556  -1.937   0.725  1.00  0.00           O  
HETATM   46  H1  UNL     1       5.624   1.989  -2.264  1.00  0.00           H  
HETATM   47  H2  UNL     1       5.768   1.782  -0.437  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.030  -0.408  -2.565  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.065  -2.757  -1.416  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.803  -2.854   0.184  1.00  0.00           H  
HETATM   51  H6  UNL     1       7.712  -2.150  -1.277  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.022  -1.540   1.210  1.00  0.00           H  
HETATM   53  H8  UNL     1       4.478   0.040   0.592  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.784  -1.041  -1.577  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.162  -2.657  -0.783  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.433  -2.309   0.909  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.604   0.196  -1.982  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.252   0.625  -1.465  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.934  -0.857  -2.517  1.00  0.00           H  
HETATM   60  H15 UNL     1       0.097  -1.998   0.930  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.563  -1.477  -0.695  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.234   0.891  -0.243  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.460   0.527   1.324  1.00  0.00           H  
HETATM   64  H19 UNL     1      -1.865   1.498   1.484  1.00  0.00           H  
HETATM   65  H20 UNL     1      -2.297  -2.113   0.556  1.00  0.00           H  
HETATM   66  H21 UNL     1      -3.363  -2.380   1.913  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.666  -2.275   2.314  1.00  0.00           H  
HETATM   68  H23 UNL     1      -3.608   1.286   2.539  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.607  -0.122   3.577  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.729   0.292   2.923  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.356  -1.194   2.090  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.519   1.501   0.677  1.00  0.00           H  
HETATM   73  H28 UNL     1      -7.244   2.213   0.552  1.00  0.00           H  
HETATM   74  H29 UNL     1      -9.308  -0.326  -1.621  1.00  0.00           H  
HETATM   75  H30 UNL     1     -11.084   1.929  -0.573  1.00  0.00           H  
HETATM   76  H31 UNL     1     -11.615   0.482  -1.441  1.00  0.00           H  
HETATM   77  H32 UNL     1     -10.719   2.712  -2.497  1.00  0.00           H  
HETATM   78  H33 UNL     1     -11.017  -0.695   0.292  1.00  0.00           H  
HETATM   79  H34 UNL     1      -9.544  -2.172   1.202  1.00  0.00           H  
HETATM   80  H35 UNL     1      -9.397  -0.568   2.475  1.00  0.00           H  
HETATM   81  H36 UNL     1     -11.019   0.544   3.211  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.289   1.393   2.668  1.00  0.00           H  
HETATM   83  H38 UNL     1      -9.838   2.933   2.393  1.00  0.00           H  
HETATM   84  H39 UNL     1      -5.409  -2.014  -1.602  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.780  -2.379   0.006  1.00  0.00           H  
HETATM   86  H41 UNL     1      -6.544  -1.872  -0.241  1.00  0.00           H  
HETATM   87  H42 UNL     1      -5.958   1.439  -1.541  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.096   0.189  -2.567  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.665  -0.232  -1.889  1.00  0.00           H  
HETATM   90  H45 UNL     1      -3.570  -0.232  -1.660  1.00  0.00           H  
HETATM   91  H46 UNL     1       8.469  -0.286  -1.061  1.00  0.00           H  
HETATM   92  H47 UNL     1       9.592   3.031  -0.451  1.00  0.00           H  
HETATM   93  H48 UNL     1       9.016   2.121  -2.566  1.00  0.00           H  
HETATM   94  H49 UNL     1       9.833   0.554  -2.273  1.00  0.00           H  
HETATM   95  H50 UNL     1      10.984   3.158  -2.067  1.00  0.00           H  
HETATM   96  H51 UNL     1      11.779   1.800  -0.217  1.00  0.00           H  
HETATM   97  H52 UNL     1      11.598   2.083   1.941  1.00  0.00           H  
HETATM   98  H53 UNL     1      11.059  -0.482  -0.639  1.00  0.00           H  
HETATM   99  H54 UNL     1      12.643  -0.039   1.114  1.00  0.00           H  
HETATM  100  H55 UNL     1       9.307  -0.229   1.859  1.00  0.00           H  
HETATM  101  H56 UNL     1      10.501  -2.182   0.965  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    5   34
CONECT    4   49   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    8   56
CONECT    8    9   10
CONECT    9   57   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   13   64
CONECT   13   14   15
CONECT   14   65   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   30   72
CONECT   18   19
CONECT   19   20   28   73
CONECT   20   21
CONECT   21   22   24   74
CONECT   22   23   75   76
CONECT   23   77
CONECT   24   25   26   78
CONECT   25   79
CONECT   26   27   28   80
CONECT   27   81
CONECT   28   29   82
CONECT   29   83
CONECT   30   31   32   33
CONECT   31   84   85   86
CONECT   32   87   88   89
CONECT   33   90
CONECT   34   35
CONECT   35   36   44   91
CONECT   36   37
CONECT   37   38   40   92
CONECT   38   39   93   94
CONECT   39   95
CONECT   40   41   42   96
CONECT   41   97
CONECT   42   43   44   98
CONECT   43   99
CONECT   44   45  100
CONECT   45  101
END
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SMILES for HMDB0039553 (Lyciumoside III)

C\C(CC\C=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C
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INCHI for HMDB0039553 (Lyciumoside III)

InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC32H56O13
Average Molecular Weight648.7792
Monoisotopic Molecular Weight648.372091878
IUPAC Name2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
C\C(CC\C=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+
InChI KeyOZHKUJVWCFTHRG-IDXRHMDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
Predicted Chromatographic Properties
Spectra
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 IDFDB019174
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752673
PDB IDNot Available
ChEBI ID176274
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.