Hmdb loader

Showing metabocard for Calenduloside B (HMDB0039413)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:51:55 UTC
Update Date2022-03-07 02:56:11 UTC
HMDB IDHMDB0039413
Secondary Accession Numbers
  • HMDB39413
Metabolite Identification
Common NameCalenduloside B
DescriptionCalenduloside B 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 Calenduloside B.
Structure
Data?1563863371
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039413 (Calenduloside B)


  Mrv0541 02241218382D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039413 (Calenduloside B)

HMDB0039413
     RDKit          3D
Calenduloside B
144151  0  0  0  0  0  0  0  0999 V2000
   -7.8731   -3.7634   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -3.0192   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -4.1145   -3.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.9640   -3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632   -0.5987   -3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -0.3098   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861   -0.1650   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2240   -0.5808   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.4098    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482    0.5610    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0715    3.7368    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0853    0.1011    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.4380    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -1.5255   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -2.6520   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070   -4.7796   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039413 (Calenduloside B)


  Mrv0541 02241218382D          

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M  END
> <DATABASE_ID>
HMDB0039413

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3

> <INCHI_KEY>
NAIMCEFAGOEXSH-UHFFFAOYSA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.1221

> <EXACT_MASS>
942.518815692

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
101.16678098358376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.7850940486666697

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195456621258362

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750168276889168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996

> <JCHEM_REFRACTIVITY>
230.88230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039413 (Calenduloside B)

HMDB0039413
     RDKit          3D
Calenduloside B
144151  0  0  0  0  0  0  0  0999 V2000
   -7.8731   -3.7634   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6905   -3.0192   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9266   -4.1145   -3.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.9640   -3.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4632   -0.5987   -3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -0.3098   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0861   -0.1650   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2240   -0.5808   -1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.4098    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482    0.5610    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6101    1.9623    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9340    2.2132    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0715    3.7368    1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3780    4.0602    1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3276    1.6960    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7168    1.6022    2.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7468    0.3678    2.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519    0.1612    4.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298    0.1588    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4601    0.9106    3.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    0.8916   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.1185   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.1129   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.3111    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.1682   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.7186   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.3448   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    0.0861   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.5279   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    2.0458   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.1097   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    0.5963   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    0.5257   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    0.1634    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543    1.0142    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    0.4808    1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -0.0571    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8928   -1.2882    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -2.2058    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0152    0.8717    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    0.3439    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228    0.4192    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139    1.1671   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    0.6643   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    1.7756   -1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6632    1.3368   -2.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792    0.2391   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6599    1.2866    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0715   -0.9789    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5862   -2.1252   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   -0.9926    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065   -1.7344   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    2.1556    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273    2.9200    0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.8036   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    2.9983   -0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -0.5007    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -1.8731    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.4951    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.0003    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9163    1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.9539    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    0.1011    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.4380    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -1.5255   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861   -2.6520   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070   -4.7796   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7387   -3.8180   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0938   -3.2425   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -4.6563   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -3.6299   -3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524   -4.8040   -3.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2080   -1.9233   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670   -2.3084   -4.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -0.4393   -4.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2443    0.1692   -3.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2830    0.1418    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5644    1.7993    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3204    4.1755    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8471    4.1747    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6023    4.9280    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0460    2.4227    3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0260    1.4525    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3840   -0.4275    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4875    0.7289    4.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1077   -0.9000    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9206    1.2801    3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.8641   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    1.7685   -2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.7731   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    1.7451   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -1.1068    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    0.6613    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -0.5762    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -2.4921   -2.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.3087   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -2.1072   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.7079   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.4243   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    2.4510   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    2.5217    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    0.6111   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.9482   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.1221   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.5679   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.4875    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    1.8004    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -0.3851    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -1.7808    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -1.0711   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -3.1088    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    1.1515    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    0.9052    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956   -0.1873   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3044   -1.0199    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6805   -2.8383    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64140  1  0
 64141  1  0
 65142  1  0
 66143  1  0
 66144  1  0
M  END
Download

PDB for HMDB0039413 (Calenduloside B)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.610   3.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.610   2.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.276   1.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.946   2.261   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.946   3.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276   4.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.612   1.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.281   2.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.281   3.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.612   4.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.047   4.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.047   6.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.281   6.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.612   6.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.375   3.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.701   4.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.701   6.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.375   6.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.024   6.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.024   8.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.701   9.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.375   8.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.047   0.154   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.878   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.946   1.490   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.946   5.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.281   5.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.047   3.029   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.302  10.647   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.471  10.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.024   5.344   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.024   3.802   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.373   6.104   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.709   5.344   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.727   3.802   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.068   3.029   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.391   3.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.391   5.344   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.068   6.086   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.068   1.490   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.727   0.724   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.068   7.628   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.724   6.104   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.724   3.029   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.946  -0.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.282  -0.825   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.282  -2.369   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.946  -3.139   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.610  -2.369   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.610  -0.825   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.946  -4.681   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.618  -3.139   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.276  -3.139   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.717  -6.017   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.053  -6.788   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.053  -8.332   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.717  -9.105   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.383  -8.332   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.383  -6.788   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.717 -10.647   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.047  -9.105   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.047  -6.017   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.618  -0.051   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.946  -2.369   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.389  -9.103   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -11.724  -8.332   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
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   31                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29   30                                             
CONECT   22   18   21                                                       
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    2   45                                                       
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   17   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38   42                                                  
CONECT   40   36   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   25   46   50                                                  
CONECT   46   45   47   63                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50   53                                                  
CONECT   50   45   49                                                       
CONECT   51   48   54                                                       
CONECT   52   47                                                            
CONECT   53   49   64                                                       
CONECT   54   51   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   62                                                  
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   46                                                            
CONECT   64   53                                                            
CONECT   65   56   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
Download

3D PDB for HMDB0039413 (Calenduloside B)

COMPND    HMDB0039413
HETATM    1  C1  UNL     1      -7.873  -3.763  -1.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.690  -3.019  -2.402  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.927  -4.114  -3.174  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.074  -1.964  -3.326  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.463  -0.599  -3.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.868  -0.310  -1.870  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.086  -0.165  -1.067  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.224  -0.581  -1.475  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.209   0.410   0.183  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.348   0.561   0.940  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.610   1.962   0.927  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.934   2.213   1.230  1.00  0.00           C  
HETATM   13  C10 UNL     1     -10.071   3.737   1.277  1.00  0.00           C  
HETATM   14  O4  UNL     1     -11.378   4.060   1.581  1.00  0.00           O  
HETATM   15  C11 UNL     1     -10.328   1.696   2.587  1.00  0.00           C  
HETATM   16  O5  UNL     1     -11.717   1.602   2.623  1.00  0.00           O  
HETATM   17  C12 UNL     1      -9.747   0.368   2.914  1.00  0.00           C  
HETATM   18  O6  UNL     1      -9.752   0.161   4.293  1.00  0.00           O  
HETATM   19  C13 UNL     1      -8.330   0.159   2.360  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.460   0.911   3.149  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.997   0.892  -1.910  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.059   1.118  -0.773  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.515  -0.113  -0.072  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.344  -0.311   1.157  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.671  -1.168  -1.111  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.597  -1.719  -1.664  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.194  -1.345  -1.326  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.138   0.086  -0.827  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.234   0.528  -0.508  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.285   2.046  -0.565  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.167   0.110  -1.644  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.567   0.596  -1.448  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.055   0.526  -0.031  1.00  0.00           C  
HETATM   34  O8  UNL     1       4.367   0.163   0.048  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.154   1.014   0.809  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.729   0.481   1.900  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.978  -0.057   1.777  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.893  -1.288   0.901  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.030  -2.206   1.530  1.00  0.00           O  
HETATM   40  C30 UNL     1       8.015   0.872   1.255  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.638   0.344   0.136  1.00  0.00           O  
HETATM   42  C31 UNL     1      10.023   0.419   0.281  1.00  0.00           C  
HETATM   43  O12 UNL     1      10.614   1.167  -0.705  1.00  0.00           O  
HETATM   44  C32 UNL     1      11.769   0.664  -1.246  1.00  0.00           C  
HETATM   45  C33 UNL     1      12.479   1.776  -1.982  1.00  0.00           C  
HETATM   46  O13 UNL     1      13.663   1.337  -2.557  1.00  0.00           O  
HETATM   47  C34 UNL     1      12.679   0.239  -0.090  1.00  0.00           C  
HETATM   48  O14 UNL     1      12.660   1.287   0.817  1.00  0.00           O  
HETATM   49  C35 UNL     1      12.071  -0.979   0.592  1.00  0.00           C  
HETATM   50  O15 UNL     1      12.586  -2.125  -0.009  1.00  0.00           O  
HETATM   51  C36 UNL     1      10.564  -0.993   0.395  1.00  0.00           C  
HETATM   52  O16 UNL     1      10.207  -1.734  -0.718  1.00  0.00           O  
HETATM   53  C37 UNL     1       7.326   2.156   0.764  1.00  0.00           C  
HETATM   54  O17 UNL     1       8.227   2.920   0.034  1.00  0.00           O  
HETATM   55  C38 UNL     1       6.112   1.804  -0.053  1.00  0.00           C  
HETATM   56  O18 UNL     1       5.544   2.998  -0.498  1.00  0.00           O  
HETATM   57  C39 UNL     1       2.200  -0.501   0.703  1.00  0.00           C  
HETATM   58  C40 UNL     1       2.389  -1.873   0.191  1.00  0.00           C  
HETATM   59  C41 UNL     1       2.728  -0.495   2.145  1.00  0.00           C  
HETATM   60  C42 UNL     1       0.769  -0.000   0.791  1.00  0.00           C  
HETATM   61  C43 UNL     1      -0.087  -0.916   1.534  1.00  0.00           C  
HETATM   62  C44 UNL     1      -1.555  -0.954   1.269  1.00  0.00           C  
HETATM   63  C45 UNL     1      -2.085   0.101   0.371  1.00  0.00           C  
HETATM   64  C46 UNL     1      -2.078   1.438   1.075  1.00  0.00           C  
HETATM   65  C47 UNL     1      -4.990  -1.525  -1.664  1.00  0.00           C  
HETATM   66  C48 UNL     1      -5.786  -2.652  -1.221  1.00  0.00           C  
HETATM   67  H1  UNL     1      -7.507  -4.780  -1.467  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.739  -3.818  -2.458  1.00  0.00           H  
HETATM   69  H3  UNL     1      -8.094  -3.242  -0.821  1.00  0.00           H  
HETATM   70  H4  UNL     1      -5.238  -4.656  -2.510  1.00  0.00           H  
HETATM   71  H5  UNL     1      -5.351  -3.630  -3.992  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.652  -4.804  -3.664  1.00  0.00           H  
HETATM   73  H7  UNL     1      -8.208  -1.923  -3.360  1.00  0.00           H  
HETATM   74  H8  UNL     1      -6.867  -2.308  -4.391  1.00  0.00           H  
HETATM   75  H9  UNL     1      -5.683  -0.439  -4.040  1.00  0.00           H  
HETATM   76  H10 UNL     1      -7.244   0.169  -3.435  1.00  0.00           H  
HETATM   77  H11 UNL     1      -9.283   0.142   0.463  1.00  0.00           H  
HETATM   78  H12 UNL     1     -10.564   1.799   0.419  1.00  0.00           H  
HETATM   79  H13 UNL     1      -9.320   4.175   1.964  1.00  0.00           H  
HETATM   80  H14 UNL     1      -9.847   4.175   0.272  1.00  0.00           H  
HETATM   81  H15 UNL     1     -11.602   4.928   1.126  1.00  0.00           H  
HETATM   82  H16 UNL     1     -10.046   2.423   3.378  1.00  0.00           H  
HETATM   83  H17 UNL     1     -12.026   1.453   1.693  1.00  0.00           H  
HETATM   84  H18 UNL     1     -10.384  -0.427   2.453  1.00  0.00           H  
HETATM   85  H19 UNL     1     -10.487   0.729   4.666  1.00  0.00           H  
HETATM   86  H20 UNL     1      -8.108  -0.900   2.567  1.00  0.00           H  
HETATM   87  H21 UNL     1      -7.921   1.280   3.966  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.367   0.864  -2.852  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.672   1.769  -2.077  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.233   1.773  -1.169  1.00  0.00           H  
HETATM   91  H25 UNL     1      -4.633   1.745  -0.025  1.00  0.00           H  
HETATM   92  H26 UNL     1      -5.093  -1.107   0.989  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.857   0.661   1.463  1.00  0.00           H  
HETATM   94  H28 UNL     1      -3.837  -0.576   2.081  1.00  0.00           H  
HETATM   95  H29 UNL     1      -2.714  -2.492  -2.410  1.00  0.00           H  
HETATM   96  H30 UNL     1      -0.674  -1.309  -2.326  1.00  0.00           H  
HETATM   97  H31 UNL     1      -0.758  -2.107  -0.736  1.00  0.00           H  
HETATM   98  H32 UNL     1      -1.577   0.708  -1.633  1.00  0.00           H  
HETATM   99  H33 UNL     1       1.267   2.424  -0.984  1.00  0.00           H  
HETATM  100  H34 UNL     1      -0.452   2.451  -1.287  1.00  0.00           H  
HETATM  101  H35 UNL     1       0.261   2.522   0.436  1.00  0.00           H  
HETATM  102  H36 UNL     1       0.760   0.611  -2.558  1.00  0.00           H  
HETATM  103  H37 UNL     1       1.197  -0.948  -1.847  1.00  0.00           H  
HETATM  104  H38 UNL     1       3.238  -0.122  -2.015  1.00  0.00           H  
HETATM  105  H39 UNL     1       2.807   1.568  -1.918  1.00  0.00           H  
HETATM  106  H40 UNL     1       2.872   1.488   0.514  1.00  0.00           H  
HETATM  107  H41 UNL     1       4.416   1.800   1.177  1.00  0.00           H  
HETATM  108  H42 UNL     1       7.293  -0.385   2.815  1.00  0.00           H  
HETATM  109  H43 UNL     1       7.844  -1.781   0.707  1.00  0.00           H  
HETATM  110  H44 UNL     1       6.423  -1.071  -0.078  1.00  0.00           H  
HETATM  111  H45 UNL     1       6.203  -3.109   1.179  1.00  0.00           H  
HETATM  112  H46 UNL     1       8.819   1.151   1.979  1.00  0.00           H  
HETATM  113  H47 UNL     1      10.308   0.905   1.263  1.00  0.00           H  
HETATM  114  H48 UNL     1      11.596  -0.187  -1.940  1.00  0.00           H  
HETATM  115  H49 UNL     1      11.825   2.295  -2.714  1.00  0.00           H  
HETATM  116  H50 UNL     1      12.779   2.535  -1.202  1.00  0.00           H  
HETATM  117  H51 UNL     1      14.392   2.004  -2.470  1.00  0.00           H  
HETATM  118  H52 UNL     1      13.679   0.059  -0.489  1.00  0.00           H  
HETATM  119  H53 UNL     1      12.880   0.929   1.716  1.00  0.00           H  
HETATM  120  H54 UNL     1      12.304  -1.020   1.663  1.00  0.00           H  
HETATM  121  H55 UNL     1      12.681  -2.838   0.696  1.00  0.00           H  
HETATM  122  H56 UNL     1      10.140  -1.475   1.299  1.00  0.00           H  
HETATM  123  H57 UNL     1      10.836  -2.519  -0.756  1.00  0.00           H  
HETATM  124  H58 UNL     1       7.079   2.725   1.682  1.00  0.00           H  
HETATM  125  H59 UNL     1       7.741   3.593  -0.499  1.00  0.00           H  
HETATM  126  H60 UNL     1       6.439   1.163  -0.891  1.00  0.00           H  
HETATM  127  H61 UNL     1       4.916   3.297   0.215  1.00  0.00           H  
HETATM  128  H62 UNL     1       1.484  -2.455  -0.038  1.00  0.00           H  
HETATM  129  H63 UNL     1       2.961  -2.540   0.910  1.00  0.00           H  
HETATM  130  H64 UNL     1       3.089  -1.849  -0.700  1.00  0.00           H  
HETATM  131  H65 UNL     1       3.609  -1.194   2.217  1.00  0.00           H  
HETATM  132  H66 UNL     1       2.926   0.509   2.519  1.00  0.00           H  
HETATM  133  H67 UNL     1       1.985  -0.948   2.830  1.00  0.00           H  
HETATM  134  H68 UNL     1       0.918   0.922   1.445  1.00  0.00           H  
HETATM  135  H69 UNL     1       0.250  -1.997   1.458  1.00  0.00           H  
HETATM  136  H70 UNL     1       0.042  -0.752   2.660  1.00  0.00           H  
HETATM  137  H71 UNL     1      -2.026  -0.989   2.300  1.00  0.00           H  
HETATM  138  H72 UNL     1      -1.916  -1.955   0.875  1.00  0.00           H  
HETATM  139  H73 UNL     1      -3.058   1.581   1.645  1.00  0.00           H  
HETATM  140  H74 UNL     1      -1.325   1.500   1.887  1.00  0.00           H  
HETATM  141  H75 UNL     1      -2.094   2.311   0.394  1.00  0.00           H  
HETATM  142  H76 UNL     1      -4.760  -1.829  -2.785  1.00  0.00           H  
HETATM  143  H77 UNL     1      -6.393  -2.547  -0.293  1.00  0.00           H  
HETATM  144  H78 UNL     1      -5.178  -3.557  -1.018  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3    4   66
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   21   65
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   77
CONECT   11   12
CONECT   12   13   15   78
CONECT   13   14   79   80
CONECT   14   81
CONECT   15   16   17   82
CONECT   16   83
CONECT   17   18   19   84
CONECT   18   85
CONECT   19   20   86
CONECT   20   87
CONECT   21   22   88   89
CONECT   22   23   90   91
CONECT   23   24   25   63
CONECT   24   92   93   94
CONECT   25   26   26   65
CONECT   26   27   95
CONECT   27   28   96   97
CONECT   28   29   63   98
CONECT   29   30   31   60
CONECT   30   99  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34   57  106
CONECT   34   35
CONECT   35   36   55  107
CONECT   36   37
CONECT   37   38   40  108
CONECT   38   39  109  110
CONECT   39  111
CONECT   40   41   53  112
CONECT   41   42
CONECT   42   43   51  113
CONECT   43   44
CONECT   44   45   47  114
CONECT   45   46  115  116
CONECT   46  117
CONECT   47   48   49  118
CONECT   48  119
CONECT   49   50   51  120
CONECT   50  121
CONECT   51   52  122
CONECT   52  123
CONECT   53   54   55  124
CONECT   54  125
CONECT   55   56  126
CONECT   56  127
CONECT   57   58   59   60
CONECT   58  128  129  130
CONECT   59  131  132  133
CONECT   60   61  134
CONECT   61   62  135  136
CONECT   62   63  137  138
CONECT   63   64
CONECT   64  139  140  141
CONECT   65   66  142
CONECT   66  143  144
END
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SMILES for HMDB0039413 (Calenduloside B)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039413 (Calenduloside B)

InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Calenduloside b (8ci)HMDB
Calendulozide bHMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC48H78O18
Average Molecular Weight943.1221
Monoisotopic Molecular Weight942.518815692
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number34381-98-1
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3
InChI KeyNAIMCEFAGOEXSH-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
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point232 - 234 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.85ALOGPS
logP0.79ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area294.98 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.88 m³·mol⁻¹ChemAxon
Polarizability101.17 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-327.44330932474
DeepCCS[M+Na]+301.30530932474
AllCCS[M+H]+304.932859911
AllCCS[M+H-H2O]+305.232859911
AllCCS[M+NH4]+304.732859911
AllCCS[M+Na]+304.632859911
AllCCS[M-H]-254.632859911
AllCCS[M+Na-2H]-260.932859911
AllCCS[M+HCOO]-267.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.54 minutes32390414
Predicted by Siyang on May 30, 202215.727 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.55 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid162.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3348.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid148.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid196.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid506.3 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 Acid765.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)593.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1096.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid647.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1724.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid454.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid481.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate309.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA346.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 10V, Positive-QTOFsplash10-0j59-0000306903-e45115356f943688727f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 20V, Positive-QTOFsplash10-0n29-0100509500-25789f0fd6e35882097a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 40V, Positive-QTOFsplash10-0cdi-0400918300-18967bea0db518c94fc02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 10V, Negative-QTOFsplash10-0204-0200225809-ce96a683b8f945e5f8d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 20V, Negative-QTOFsplash10-0400-2700348906-198817e16eb4ce875c562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 40V, Negative-QTOFsplash10-016r-4900418000-ea72898e6ce02a12b8d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 10V, Positive-QTOFsplash10-0gwg-0701326709-fb3551cea37c0f0534422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 20V, Positive-QTOFsplash10-015d-3900506204-1de5fa4c12d0a2f25b922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 40V, Positive-QTOFsplash10-0002-4900221111-2cbc46efb0e7201119332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 10V, Negative-QTOFsplash10-002f-0100002709-19c6fa57811e4438a54d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 20V, Negative-QTOFsplash10-06vl-6701010795-008bd24bd45f57c9f7812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside B 40V, Negative-QTOFsplash10-0pb9-8000039310-1a7041d917b042d00ff82021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018992
KNApSAcK IDC00054777
Chemspider ID3522040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4316934
PDB IDNot Available
ChEBI ID142255
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1877021
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.