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Showing metabocard for Deltoside (HMDB0040882)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:29:39 UTC
Update Date2022-03-07 02:56:47 UTC
HMDB IDHMDB0040882
Secondary Accession Numbers
  • HMDB40882
Metabolite Identification
Common NameDeltoside
DescriptionDeltoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Deltoside.
Structure
Data?1563863599
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040882 (Deltoside)


  Mrv0541 05061312132D          

 74 83  0  0  0  0            999 V2000
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   11.3009    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 74 51  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040882 (Deltoside)

HMDB0040882
     RDKit          3D
Deltoside
156165  0  0  0  0  0  0  0  0999 V2000
   -4.6391   -2.8730   -4.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -2.1296   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.9847   -2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -1.6485   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -1.0456   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    0.2880   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899    1.2233   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.9701   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.9302   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.9976   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.7818   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.4975   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.7170   -2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0076   -1.8043   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.2185   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -1.0904   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1859    0.4706    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.5633    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.7587    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.6231    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.4400   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040882 (Deltoside)


  Mrv0541 05061312132D          

 74 83  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040882

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(19-66-51)18-65-45-39(61)37(59)34(56)29(15-52)69-45)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)68-48-44(73-46-40(62)36(58)33(55)21(2)67-46)42(64)43(31(17-54)71-48)72-47-41(63)38(60)35(57)30(16-53)70-47/h5,20-22,24-48,52-64H,6-19H2,1-4H3

> <INCHI_KEY>
YPCSVWREJGHDEO-UHFFFAOYSA-N

> <FORMULA>
C51H82O23

> <MOLECULAR_WEIGHT>
1063.183

> <EXACT_MASS>
1062.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
113.84041965152392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.504249051666667

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186902757933773

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75113100579133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014163

> <JCHEM_POLAR_SURFACE_AREA>
355.29000000000013

> <JCHEM_REFRACTIVITY>
250.2053000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040882 (Deltoside)

HMDB0040882
     RDKit          3D
Deltoside
156165  0  0  0  0  0  0  0  0999 V2000
   -4.6391   -2.8730   -4.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7780   -2.1296   -3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.9847   -2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -1.6485   -1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5995   -1.0456   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326    0.2880   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899    1.2233   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    0.9701   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.9302   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    1.9976   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.7818   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    0.4975   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.7170   -2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.5924   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.8043   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.2185   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -1.0904   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.2665   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.4706    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.5633    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412   -0.7587    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.6231    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.4400   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7842   -0.8549   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3987   -0.3910    1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6855   -0.5488    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8345   -1.3939    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1160    1.1529    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    1.8893    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1349    2.4052    1.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5750    1.3101   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2937    1.4337   -1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -1.9156   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -1.8828   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061   -0.3838    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   -1.3176    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -0.4338   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -0.4406   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327    2.5008   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2490    2.8721    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7460    4.2390    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6381    4.7165    1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3920    1.9529    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0369    2.0838    1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3951    2.2207    1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9090    3.3458    2.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5950    3.3684    3.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0560    4.7079    4.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4404    4.8248    4.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3415    2.2755    4.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6902    2.6256    4.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1458    0.9509    3.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0131    0.2879    4.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1318    0.9692    2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4465    1.0885    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5248    0.0325    1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866   -2.9024   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0215   -2.5241   -1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6113   -3.6693   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8941   -4.0701   -3.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863   -2.7901   -3.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -3.6034   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7149    2.2242   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5551    2.6562   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0939    2.0573   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6584    2.2480    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5088    3.2684    3.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8744    4.7057    5.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5342    5.5637    3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5916    5.0831    3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9298    2.1893    5.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0781    2.0748    5.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0165    0.3015    4.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1566   -0.6909    4.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    0.1009    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5141    0.8567    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185   -0.1612    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -0.6753    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4387   -3.5360   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -2.1818   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0177   -4.6029   -2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3055   -3.4592   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8288   -2.0362   -4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344   -4.4635   -5.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040882 (Deltoside)

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      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.095   0.422   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.038   3.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.475 -10.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.632   0.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.582   1.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.012 -10.319   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.479   1.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.394   0.538   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.704 -11.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.016   1.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.150  -0.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.241 -11.784   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.669  -1.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.707   0.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.087 -10.498   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.645   0.039   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.861  -1.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.396  -9.121   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.481   3.420   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.629 -11.516   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.787   2.996   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.914   0.788   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.857 -12.982   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      25.862   2.817   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.827  -2.094   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.932 -13.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.213  -2.593   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      27.245   0.064   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.165  -0.211   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      23.324  -1.043   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.102   1.480   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      22.859  -9.032   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5    6   23                                                       
CONECT    6    5   25                                                       
CONECT    7   12   22                                                       
CONECT    8   10   24                                                       
CONECT    9   11   26                                                       
CONECT   10    8   49                                                       
CONECT   11    9   50                                                       
CONECT   12    7   51                                                       
CONECT   13   23   24                                                       
CONECT   14   27   28                                                       
CONECT   15   29   52                                                       
CONECT   16   30   53                                                       
CONECT   17   31   54                                                       
CONECT   18   22   65                                                       
CONECT   19   22   66                                                       
CONECT   20    1   32   51                                                  
CONECT   21    2   33   67                                                  
CONECT   22    7   18   19                                                  
CONECT   23    5   13   49                                                  
CONECT   24    8   13   68                                                  
CONECT   25    6   26   27                                                  
CONECT   26    9   25   49                                                  
CONECT   27   14   25   50                                                  
CONECT   28   14   32   74                                                  
CONECT   29   15   34   69                                                  
CONECT   30   16   35   70                                                  
CONECT   31   17   43   71                                                  
CONECT   32   20   28   50                                                  
CONECT   33   21   36   55                                                  
CONECT   34   29   37   56                                                  
CONECT   35   30   38   57                                                  
CONECT   36   33   40   58                                                  
CONECT   37   34   39   59                                                  
CONECT   38   35   41   60                                                  
CONECT   39   37   45   61                                                  
CONECT   40   36   46   62                                                  
CONECT   41   38   47   63                                                  
CONECT   42   43   44   64                                                  
CONECT   43   31   42   72                                                  
CONECT   44   42   48   73                                                  
CONECT   45   39   65   69                                                  
CONECT   46   40   67   73                                                  
CONECT   47   41   70   72                                                  
CONECT   48   44   68   71                                                  
CONECT   49    3   10   23   26                                             
CONECT   50    4   11   27   32                                             
CONECT   51   12   20   66   74                                             
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   42                                                            
CONECT   65   18   45                                                       
CONECT   66   19   51                                                       
CONECT   67   21   46                                                       
CONECT   68   24   48                                                       
CONECT   69   29   45                                                       
CONECT   70   30   47                                                       
CONECT   71   31   48                                                       
CONECT   72   43   47                                                       
CONECT   73   44   46                                                       
CONECT   74   28   51                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END
Download

3D PDB for HMDB0040882 (Deltoside)

COMPND    HMDB0040882
HETATM    1  C1  UNL     1      -4.639  -2.873  -4.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.778  -2.130  -3.620  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.641  -1.985  -2.241  1.00  0.00           O  
HETATM    4  C3  UNL     1      -6.889  -1.648  -1.661  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.599  -1.046  -0.453  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.933   0.288  -0.406  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.790   1.223  -0.099  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.720   0.970  -0.898  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.492   0.930  -0.205  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.592   1.998  -0.705  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.153   1.782  -0.316  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.663   0.497  -0.972  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.843   0.717  -2.478  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.499  -0.592  -0.478  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.008  -1.804  -0.335  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.358  -2.219  -0.628  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.244  -1.090  -1.104  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.776   0.266  -0.718  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.186   0.471   0.744  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.680   0.563   0.718  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.341  -0.759   0.326  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.266  -1.623   1.542  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.640  -1.440  -0.809  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.582  -1.341  -2.033  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.868  -1.538  -1.288  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.006  -0.994  -1.853  1.00  0.00           O  
HETATM   27  C23 UNL     1       6.850  -0.749  -0.732  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.746   0.385  -1.095  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.030   0.448  -0.325  1.00  0.00           C  
HETATM   30  C26 UNL     1       9.784  -0.855  -0.520  1.00  0.00           C  
HETATM   31  C27 UNL     1      10.472  -1.280   0.745  1.00  0.00           C  
HETATM   32  O5  UNL     1      11.399  -0.391   1.223  1.00  0.00           O  
HETATM   33  C28 UNL     1      12.473  -0.138   0.405  1.00  0.00           C  
HETATM   34  O6  UNL     1      13.686  -0.549   1.009  1.00  0.00           O  
HETATM   35  C29 UNL     1      14.659  -0.495   0.014  1.00  0.00           C  
HETATM   36  C30 UNL     1      15.835  -1.394   0.344  1.00  0.00           C  
HETATM   37  O7  UNL     1      16.370  -0.962   1.537  1.00  0.00           O  
HETATM   38  C31 UNL     1      15.062   0.936  -0.141  1.00  0.00           C  
HETATM   39  O8  UNL     1      16.116   1.153   0.779  1.00  0.00           O  
HETATM   40  C32 UNL     1      13.945   1.889   0.197  1.00  0.00           C  
HETATM   41  O9  UNL     1      14.135   2.405   1.465  1.00  0.00           O  
HETATM   42  C33 UNL     1      12.575   1.310  -0.013  1.00  0.00           C  
HETATM   43  O10 UNL     1      12.294   1.434  -1.391  1.00  0.00           O  
HETATM   44  C34 UNL     1       8.844  -1.916  -1.010  1.00  0.00           C  
HETATM   45  O11 UNL     1       7.596  -1.883  -0.442  1.00  0.00           O  
HETATM   46  C35 UNL     1       5.906  -0.384   0.400  1.00  0.00           C  
HETATM   47  C36 UNL     1       6.227  -1.318   1.529  1.00  0.00           C  
HETATM   48  C37 UNL     1       4.638  -0.434  -0.236  1.00  0.00           C  
HETATM   49  C38 UNL     1      -2.943  -0.441  -0.110  1.00  0.00           C  
HETATM   50  O12 UNL     1      -6.333   2.501  -0.401  1.00  0.00           O  
HETATM   51  C39 UNL     1      -7.249   2.872   0.587  1.00  0.00           C  
HETATM   52  C40 UNL     1      -7.746   4.239   0.130  1.00  0.00           C  
HETATM   53  O13 UNL     1      -8.638   4.716   1.063  1.00  0.00           O  
HETATM   54  C41 UNL     1      -8.392   1.953   0.733  1.00  0.00           C  
HETATM   55  O14 UNL     1      -9.037   2.084   1.980  1.00  0.00           O  
HETATM   56  C42 UNL     1     -10.395   2.221   1.802  1.00  0.00           C  
HETATM   57  O15 UNL     1     -10.909   3.346   2.425  1.00  0.00           O  
HETATM   58  C43 UNL     1     -10.595   3.368   3.785  1.00  0.00           C  
HETATM   59  C44 UNL     1     -11.056   4.708   4.331  1.00  0.00           C  
HETATM   60  O16 UNL     1     -12.440   4.825   4.132  1.00  0.00           O  
HETATM   61  C45 UNL     1     -11.342   2.276   4.475  1.00  0.00           C  
HETATM   62  O17 UNL     1     -12.690   2.626   4.551  1.00  0.00           O  
HETATM   63  C46 UNL     1     -11.146   0.951   3.819  1.00  0.00           C  
HETATM   64  O18 UNL     1     -10.013   0.288   4.299  1.00  0.00           O  
HETATM   65  C47 UNL     1     -11.132   0.969   2.326  1.00  0.00           C  
HETATM   66  O19 UNL     1     -12.447   1.089   1.851  1.00  0.00           O  
HETATM   67  C48 UNL     1      -7.943   0.497   0.679  1.00  0.00           C  
HETATM   68  O20 UNL     1      -7.525   0.032   1.921  1.00  0.00           O  
HETATM   69  C49 UNL     1      -7.687  -2.902  -1.602  1.00  0.00           C  
HETATM   70  O21 UNL     1      -9.021  -2.524  -1.408  1.00  0.00           O  
HETATM   71  C50 UNL     1      -7.611  -3.669  -2.882  1.00  0.00           C  
HETATM   72  O22 UNL     1      -8.894  -4.070  -3.246  1.00  0.00           O  
HETATM   73  C51 UNL     1      -7.086  -2.790  -3.985  1.00  0.00           C  
HETATM   74  O23 UNL     1      -6.848  -3.603  -5.093  1.00  0.00           O  
HETATM   75  H1  UNL     1      -4.363  -3.794  -3.650  1.00  0.00           H  
HETATM   76  H2  UNL     1      -4.933  -3.251  -5.241  1.00  0.00           H  
HETATM   77  H3  UNL     1      -3.751  -2.224  -4.397  1.00  0.00           H  
HETATM   78  H4  UNL     1      -5.798  -1.105  -4.044  1.00  0.00           H  
HETATM   79  H5  UNL     1      -7.349  -0.951  -2.395  1.00  0.00           H  
HETATM   80  H6  UNL     1      -7.389   0.652  -1.354  1.00  0.00           H  
HETATM   81  H7  UNL     1      -5.546   1.306   0.984  1.00  0.00           H  
HETATM   82  H8  UNL     1      -3.794   1.204   0.858  1.00  0.00           H  
HETATM   83  H9  UNL     1      -2.715   2.224  -1.785  1.00  0.00           H  
HETATM   84  H10 UNL     1      -2.888   2.965  -0.198  1.00  0.00           H  
HETATM   85  H11 UNL     1      -1.156   1.702   0.804  1.00  0.00           H  
HETATM   86  H12 UNL     1      -0.555   2.656  -0.575  1.00  0.00           H  
HETATM   87  H13 UNL     1      -1.680   0.063  -2.814  1.00  0.00           H  
HETATM   88  H14 UNL     1      -0.977   1.775  -2.736  1.00  0.00           H  
HETATM   89  H15 UNL     1       0.061   0.378  -3.018  1.00  0.00           H  
HETATM   90  H16 UNL     1      -1.674  -2.587   0.040  1.00  0.00           H  
HETATM   91  H17 UNL     1       0.312  -3.045  -1.387  1.00  0.00           H  
HETATM   92  H18 UNL     1       0.769  -2.712   0.288  1.00  0.00           H  
HETATM   93  H19 UNL     1       1.148  -1.135  -2.237  1.00  0.00           H  
HETATM   94  H20 UNL     1       1.396   0.992  -1.321  1.00  0.00           H  
HETATM   95  H21 UNL     1       0.756  -0.311   1.360  1.00  0.00           H  
HETATM   96  H22 UNL     1       0.823   1.447   1.124  1.00  0.00           H  
HETATM   97  H23 UNL     1       2.976   1.376   0.048  1.00  0.00           H  
HETATM   98  H24 UNL     1       3.053   0.815   1.740  1.00  0.00           H  
HETATM   99  H25 UNL     1       3.418  -2.715   1.302  1.00  0.00           H  
HETATM  100  H26 UNL     1       2.180  -1.620   1.873  1.00  0.00           H  
HETATM  101  H27 UNL     1       3.802  -1.273   2.421  1.00  0.00           H  
HETATM  102  H28 UNL     1       2.699  -2.551  -0.586  1.00  0.00           H  
HETATM  103  H29 UNL     1       3.353  -2.160  -2.725  1.00  0.00           H  
HETATM  104  H30 UNL     1       3.564  -0.350  -2.478  1.00  0.00           H  
HETATM  105  H31 UNL     1       4.990  -2.511  -0.820  1.00  0.00           H  
HETATM  106  H32 UNL     1       7.210   1.361  -1.061  1.00  0.00           H  
HETATM  107  H33 UNL     1       8.040   0.272  -2.178  1.00  0.00           H  
HETATM  108  H34 UNL     1       8.860   0.667   0.760  1.00  0.00           H  
HETATM  109  H35 UNL     1       9.619   1.305  -0.707  1.00  0.00           H  
HETATM  110  H36 UNL     1      10.517  -0.678  -1.330  1.00  0.00           H  
HETATM  111  H37 UNL     1      10.874  -2.310   0.616  1.00  0.00           H  
HETATM  112  H38 UNL     1       9.692  -1.383   1.536  1.00  0.00           H  
HETATM  113  H39 UNL     1      12.369  -0.750  -0.512  1.00  0.00           H  
HETATM  114  H40 UNL     1      14.179  -0.867  -0.922  1.00  0.00           H  
HETATM  115  H41 UNL     1      15.462  -2.436   0.437  1.00  0.00           H  
HETATM  116  H42 UNL     1      16.552  -1.304  -0.508  1.00  0.00           H  
HETATM  117  H43 UNL     1      16.432  -1.746   2.165  1.00  0.00           H  
HETATM  118  H44 UNL     1      15.498   1.144  -1.134  1.00  0.00           H  
HETATM  119  H45 UNL     1      16.988   1.049   0.363  1.00  0.00           H  
HETATM  120  H46 UNL     1      14.041   2.752  -0.511  1.00  0.00           H  
HETATM  121  H47 UNL     1      13.289   2.503   1.970  1.00  0.00           H  
HETATM  122  H48 UNL     1      11.830   1.934   0.512  1.00  0.00           H  
HETATM  123  H49 UNL     1      13.096   1.223  -1.933  1.00  0.00           H  
HETATM  124  H50 UNL     1       9.289  -2.909  -0.742  1.00  0.00           H  
HETATM  125  H51 UNL     1       8.789  -1.925  -2.126  1.00  0.00           H  
HETATM  126  H52 UNL     1       6.163   0.676   0.698  1.00  0.00           H  
HETATM  127  H53 UNL     1       5.744  -2.288   1.481  1.00  0.00           H  
HETATM  128  H54 UNL     1       7.335  -1.562   1.515  1.00  0.00           H  
HETATM  129  H55 UNL     1       6.115  -0.758   2.480  1.00  0.00           H  
HETATM  130  H56 UNL     1       4.513   0.498  -0.868  1.00  0.00           H  
HETATM  131  H57 UNL     1      -3.527  -1.137  -0.765  1.00  0.00           H  
HETATM  132  H58 UNL     1      -3.067  -0.899   0.920  1.00  0.00           H  
HETATM  133  H59 UNL     1      -6.703   3.074   1.542  1.00  0.00           H  
HETATM  134  H60 UNL     1      -6.890   4.963   0.111  1.00  0.00           H  
HETATM  135  H61 UNL     1      -8.223   4.178  -0.869  1.00  0.00           H  
HETATM  136  H62 UNL     1      -8.410   4.508   1.996  1.00  0.00           H  
HETATM  137  H63 UNL     1      -9.094   2.057  -0.112  1.00  0.00           H  
HETATM  138  H64 UNL     1     -10.658   2.248   0.734  1.00  0.00           H  
HETATM  139  H65 UNL     1      -9.509   3.268   3.964  1.00  0.00           H  
HETATM  140  H66 UNL     1     -10.874   4.706   5.427  1.00  0.00           H  
HETATM  141  H67 UNL     1     -10.534   5.564   3.868  1.00  0.00           H  
HETATM  142  H68 UNL     1     -12.592   5.083   3.173  1.00  0.00           H  
HETATM  143  H69 UNL     1     -10.930   2.189   5.514  1.00  0.00           H  
HETATM  144  H70 UNL     1     -13.078   2.075   5.286  1.00  0.00           H  
HETATM  145  H71 UNL     1     -12.016   0.301   4.122  1.00  0.00           H  
HETATM  146  H72 UNL     1     -10.157  -0.691   4.293  1.00  0.00           H  
HETATM  147  H73 UNL     1     -10.647   0.101   1.893  1.00  0.00           H  
HETATM  148  H74 UNL     1     -12.514   0.857   0.896  1.00  0.00           H  
HETATM  149  H75 UNL     1      -8.818  -0.161   0.392  1.00  0.00           H  
HETATM  150  H76 UNL     1      -6.850  -0.675   1.869  1.00  0.00           H  
HETATM  151  H77 UNL     1      -7.439  -3.536  -0.713  1.00  0.00           H  
HETATM  152  H78 UNL     1      -9.444  -2.182  -2.244  1.00  0.00           H  
HETATM  153  H79 UNL     1      -7.018  -4.603  -2.803  1.00  0.00           H  
HETATM  154  H80 UNL     1      -9.306  -3.459  -3.919  1.00  0.00           H  
HETATM  155  H81 UNL     1      -7.829  -2.036  -4.308  1.00  0.00           H  
HETATM  156  H82 UNL     1      -7.334  -4.464  -5.035  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3   73   78
CONECT    3    4
CONECT    4    5   69   79
CONECT    5    6
CONECT    6    7   67   80
CONECT    7    8   50   81
CONECT    8    9
CONECT    9   10   49   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   14   18
CONECT   13   87   88   89
CONECT   14   15   15   49
CONECT   15   16   90
CONECT   16   17   91   92
CONECT   17   18   23   93
CONECT   18   19   94
CONECT   19   20   95   96
CONECT   20   21   97   98
CONECT   21   22   23   48
CONECT   22   99  100  101
CONECT   23   24  102
CONECT   24   25  103  104
CONECT   25   26   48  105
CONECT   26   27
CONECT   27   28   45   46
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31   44  110
CONECT   31   32  111  112
CONECT   32   33
CONECT   33   34   42  113
CONECT   34   35
CONECT   35   36   38  114
CONECT   36   37  115  116
CONECT   37  117
CONECT   38   39   40  118
CONECT   39  119
CONECT   40   41   42  120
CONECT   41  121
CONECT   42   43  122
CONECT   43  123
CONECT   44   45  124  125
CONECT   46   47   48  126
CONECT   47  127  128  129
CONECT   48  130
CONECT   49  131  132
CONECT   50   51
CONECT   51   52   54  133
CONECT   52   53  134  135
CONECT   53  136
CONECT   54   55   67  137
CONECT   55   56
CONECT   56   57   65  138
CONECT   57   58
CONECT   58   59   61  139
CONECT   59   60  140  141
CONECT   60  142
CONECT   61   62   63  143
CONECT   62  144
CONECT   63   64   65  145
CONECT   64  146
CONECT   65   66  147
CONECT   66  148
CONECT   67   68  149
CONECT   68  150
CONECT   69   70   71  151
CONECT   70  152
CONECT   71   72   73  153
CONECT   72  154
CONECT   73   74  155
CONECT   74  156
END
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SMILES for HMDB0040882 (Deltoside)

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1
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INCHI for HMDB0040882 (Deltoside)

InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(19-66-51)18-65-45-39(61)37(59)34(56)29(15-52)69-45)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)68-48-44(73-46-40(62)36(58)33(55)21(2)67-46)42(64)43(31(17-54)71-48)72-47-41(63)38(60)35(57)30(16-53)70-47/h5,20-22,24-48,52-64H,6-19H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H82O23
Average Molecular Weight1063.183
Monoisotopic Molecular Weight1062.52468893
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number62751-68-2
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1
InChI Identifier
InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(19-66-51)18-65-45-39(61)37(59)34(56)29(15-52)69-45)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)68-48-44(73-46-40(62)36(58)33(55)21(2)67-46)42(64)43(31(17-54)71-48)72-47-41(63)38(60)35(57)30(16-53)70-47/h5,20-22,24-48,52-64H,6-19H2,1-4H3
InChI KeyYPCSVWREJGHDEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP-0.64ALOGPS
logP-2.5ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area355.29 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity250.21 m³·mol⁻¹ChemAxon
Polarizability113.84 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-348.43430932474
DeepCCS[M+Na]+322.26630932474
AllCCS[M+H]+301.932859911
AllCCS[M+H-H2O]+302.532859911
AllCCS[M+NH4]+301.232859911
AllCCS[M+Na]+301.032859911
AllCCS[M-H]-294.032859911
AllCCS[M+Na-2H]-300.132859911
AllCCS[M+HCOO]-306.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.73 minutes32390414
Predicted by Siyang on May 30, 202215.3576 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid314.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3343.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid166.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid174.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid212.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid174.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid465.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid593.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)707.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1080.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid554.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1540.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid393.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA438.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water182.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 10V, Positive-QTOFsplash10-000t-6230170593-3bbd51fca76881e3e6b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 20V, Positive-QTOFsplash10-0fcd-1220370951-9eca6775bad7526e76e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 40V, Positive-QTOFsplash10-0ued-4322250930-3c1d27524c272868f5a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 10V, Negative-QTOFsplash10-01ow-9520030362-c3d5c4e7a2b8d1664fb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 20V, Negative-QTOFsplash10-01oy-5900020231-b5ff0ce327df941f05e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 40V, Negative-QTOFsplash10-03dl-4910030200-c18fda05eab65a1071e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 10V, Positive-QTOFsplash10-03dj-9500000132-9d65efdce79b64f74d412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 20V, Positive-QTOFsplash10-08fs-9600020203-131e1a22702e5696e3722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 40V, Positive-QTOFsplash10-01vn-9500000005-9cec13239b73fbda526d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 10V, Negative-QTOFsplash10-03di-9100000031-8389c9dc0963e8b3dc452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 20V, Negative-QTOFsplash10-08g3-9200000003-4a1cb2d1fec541a25c0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltoside 40V, Negative-QTOFsplash10-052f-9100000620-8297ab71a3cca4b2754e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020715
KNApSAcK IDC00003572
Chemspider IDNot Available
KEGG Compound IDC08895
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkKhellin
METLIN IDNot Available
PubChem Compound131752968
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.