Hmdb loader

Showing metabocard for Calendasaponin D (HMDB0039108)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:28:03 UTC
Update Date2022-03-07 02:56:04 UTC
HMDB IDHMDB0039108
Secondary Accession Numbers
  • HMDB39108
Metabolite Identification
Common NameCalendasaponin D
DescriptionCalendasaponin D 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 Calendasaponin D.
Structure
Data?1563863314
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039108 (Calendasaponin D)


  Mrv0541 02241214322D          

 79 87  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039108 (Calendasaponin D)

HMDB0039108
     RDKit          3D
Calendasaponin D
165173  0  0  0  0  0  0  0  0999 V2000
    7.5825    1.0160    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.4347    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -0.7153    4.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.0099    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -0.8850    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.2065    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.3382   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0434    0.3185   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    1.2574   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039108 (Calendasaponin D)


  Mrv0541 02241214322D          

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    4.7886   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -3.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039108

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)

> <INCHI_KEY>
KBENXYXTLIQDHO-UHFFFAOYSA-N

> <FORMULA>
C54H86O25

> <MOLECULAR_WEIGHT>
1135.2456

> <EXACT_MASS>
1134.545818302

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
117.8897733421787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-1.8962781260000026

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804185299908049

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337238287619793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
411.43000000000006

> <JCHEM_REFRACTIVITY>
264.67850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039108 (Calendasaponin D)

HMDB0039108
     RDKit          3D
Calendasaponin D
165173  0  0  0  0  0  0  0  0999 V2000
    7.5825    1.0160    2.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -0.4347    2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6452   -0.7153    4.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.0099    2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -0.8850    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.2065    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.3382   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.5231   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -1.9518   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724   -2.0785   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -3.4335   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -1.0620   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.1735   -2.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -1.2582   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.1743   -1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.4556   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.2727   -2.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036   -1.1880   -2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092   -0.7160   -3.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    0.3667   -4.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5821   -1.4540   -3.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -1.5548   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1493   -1.7577   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221   -0.5378   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -1.1969    1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1006   -0.8207    2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995   -0.1896    3.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9138    0.2286    4.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    1.7032    4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796    2.5173    3.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -0.1645    4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1857    0.5782    3.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4742   -1.6452    4.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8130   -2.0464    3.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179   -2.0296    2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838   -2.6183    1.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    0.3370   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6265    1.5132   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107    2.6735   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600    3.5315    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821    4.2585   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006    3.3755   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6939    2.9632   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310    4.9313   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    5.3789   -2.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    3.9525   -2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905    2.9517   -3.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    3.2816   -1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804    4.2724   -1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -1.0614   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.4027    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -1.5443    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -1.9032    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -1.5178    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -2.4120    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -2.7413    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -4.2489    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -2.5530    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -3.0113    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079   -3.4157   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1369   -2.7532   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -1.7111    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.7603   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295   -0.9696   -0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    0.3185   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213    1.2574   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.4406   -3.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    2.6864   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.6896   -5.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    4.0273   -5.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    3.3596   -3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730    4.5718   -4.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3302    3.6995   -1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391    4.0198   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220    2.5649   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    2.9126   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780   -2.3254    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412   -1.2774    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2357   -2.0122    2.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    1.4906    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.5265    3.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    1.2552    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692   -1.8245    4.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -0.3162    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -0.3225    4.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.3494    3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -2.0357    2.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.1738    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.6367   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -0.1604   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.2298   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -2.4271   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -3.6561   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -3.3892   -2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -4.2440   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.0628   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.1891   -3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -1.9405   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.2187   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.1433   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -1.5492   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954   -2.1109   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5811   -2.4519   -3.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -2.5660   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4093    0.0977    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299   -0.1071    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -0.3099    5.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039108 (Calendasaponin D)

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      -2.715  -0.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.715  -1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.514  -2.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.315  -1.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.315  -0.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.514   0.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.886  -2.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.085  -1.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.085  -0.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.886   0.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.284   0.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.284   1.522   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.085   2.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.886   1.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.315   0.832   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.919  -2.636   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.286  -3.973   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.742  -3.973   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.085   0.992   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.284  -1.403   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.480  -0.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.674   0.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.674   1.522   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.480   2.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.865   2.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.865   3.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.674   4.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.480   3.582   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.902   5.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.446   5.602   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.166   1.123   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.956   2.492   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.565  -0.369   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.257  -1.864   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.257  -0.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.595   0.452   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.933  -0.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.933  -1.864   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.595  -2.636   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.270  -2.636   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.608  -1.864   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.270   0.452   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.595   1.995   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.919   0.452   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.919   1.995   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.582   2.764   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.582   4.308   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.919   5.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.257   4.308   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.257   2.764   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.595   5.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.933   4.308   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.919   6.623   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.244   5.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.244   1.995   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.504   1.895   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.656  -1.460   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.257  -2.947   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.343  -4.038   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.830  -3.644   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.231  -2.160   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.145  -1.069   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.939  -5.527   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.027  -6.623   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.549   0.421   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.723  -1.764   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      11.918  -4.738   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -8.087   2.394   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -8.859   3.732   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.405   3.732   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -11.180   2.394   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -10.405   1.053   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -8.859   1.053   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -11.180  -0.284   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -9.839  -1.069   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -12.723   2.394   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -11.496   4.822   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -9.270   5.224   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -8.859  -4.128   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17   18                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   15                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   19                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   20   21                                             
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15    5                                                            
CONECT   16    2   34                                                       
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   11   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   31                                             
CONECT   24   12   23   28                                                  
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   24   27                                                       
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   23   33   56                                                  
CONECT   32   26                                                            
CONECT   33   31   57                                                       
CONECT   34   16   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   41   79                                                  
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36   68                                                       
CONECT   44   35   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   45   49                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   31                                                            
CONECT   57   33   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   57   61   65                                                  
CONECT   63   59   64                                                       
CONECT   64   63                                                            
CONECT   65   62                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   43   69   73                                                  
CONECT   69   68   70   78                                                  
CONECT   70   69   71   77                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   74                                                  
CONECT   73   68   72                                                       
CONECT   74   72   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   70                                                            
CONECT   78   69                                                            
CONECT   79   40                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END
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3D PDB for HMDB0039108 (Calendasaponin D)

COMPND    HMDB0039108
HETATM    1  C1  UNL     1       7.583   1.016   2.587  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.470  -0.435   2.855  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.645  -0.715   4.362  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.059  -1.010   2.534  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.833  -0.885   1.101  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.484  -1.206   0.527  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.831  -0.338  -0.204  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.521  -0.523  -0.833  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.052  -1.952  -0.857  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.572  -2.079  -1.111  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.323  -3.434  -1.810  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.100  -1.062  -2.147  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.345  -1.173  -2.490  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.290  -1.258  -1.336  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.188  -0.174  -1.454  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.493  -0.456  -1.365  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.253  -0.273  -2.546  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.304  -1.188  -2.530  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.409  -0.716  -3.383  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.379   0.367  -4.020  1.00  0.00           O  
HETATM   21  O4  UNL     1      -8.582  -1.454  -3.542  1.00  0.00           O  
HETATM   22  C18 UNL     1      -6.748  -1.555  -1.146  1.00  0.00           C  
HETATM   23  O5  UNL     1      -8.149  -1.758  -1.231  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.522  -0.538  -0.083  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.225  -1.197   1.113  1.00  0.00           O  
HETATM   26  C20 UNL     1      -7.101  -0.821   2.145  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.300  -0.190   3.090  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.914   0.229   4.226  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.698   1.703   4.508  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.180   2.517   3.513  1.00  0.00           O  
HETATM   31  C23 UNL     1      -8.346  -0.165   4.273  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.186   0.578   3.441  1.00  0.00           O  
HETATM   33  C24 UNL     1      -8.474  -1.645   4.020  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.813  -2.046   3.982  1.00  0.00           O  
HETATM   35  C25 UNL     1      -7.718  -2.030   2.801  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.584  -2.618   1.878  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.291   0.337  -0.346  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.627   1.513  -0.971  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.111   2.673  -0.494  1.00  0.00           C  
HETATM   40  O13 UNL     1      -6.060   3.532   0.007  1.00  0.00           O  
HETATM   41  C28 UNL     1      -6.782   4.259  -0.882  1.00  0.00           C  
HETATM   42  C29 UNL     1      -7.901   3.376  -1.438  1.00  0.00           C  
HETATM   43  O14 UNL     1      -8.694   2.963  -0.345  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.031   4.931  -1.978  1.00  0.00           C  
HETATM   45  O15 UNL     1      -6.956   5.379  -2.924  1.00  0.00           O  
HETATM   46  C31 UNL     1      -5.124   3.952  -2.644  1.00  0.00           C  
HETATM   47  O16 UNL     1      -5.791   2.952  -3.347  1.00  0.00           O  
HETATM   48  C32 UNL     1      -4.272   3.282  -1.590  1.00  0.00           C  
HETATM   49  O17 UNL     1      -3.480   4.272  -1.011  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.517  -1.061  -0.038  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.359   0.403   0.136  1.00  0.00           C  
HETATM   52  C35 UNL     1      -2.383  -1.544   1.151  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.281  -1.903   0.080  1.00  0.00           C  
HETATM   54  C37 UNL     1       0.487  -1.518   1.287  1.00  0.00           C  
HETATM   55  C38 UNL     1       1.660  -2.412   1.556  1.00  0.00           C  
HETATM   56  C39 UNL     1       2.508  -2.741   0.346  1.00  0.00           C  
HETATM   57  C40 UNL     1       2.386  -4.249   0.178  1.00  0.00           C  
HETATM   58  C41 UNL     1       3.954  -2.553   0.716  1.00  0.00           C  
HETATM   59  C42 UNL     1       4.033  -3.011   2.165  1.00  0.00           C  
HETATM   60  C43 UNL     1       4.908  -3.416  -0.111  1.00  0.00           C  
HETATM   61  C44 UNL     1       6.137  -2.753  -0.543  1.00  0.00           C  
HETATM   62  C45 UNL     1       6.819  -1.711   0.246  1.00  0.00           C  
HETATM   63  C46 UNL     1       7.608  -0.760  -0.607  1.00  0.00           C  
HETATM   64  O18 UNL     1       8.829  -0.970  -0.745  1.00  0.00           O  
HETATM   65  O19 UNL     1       7.043   0.318  -1.233  1.00  0.00           O  
HETATM   66  C47 UNL     1       7.721   1.257  -2.044  1.00  0.00           C  
HETATM   67  O20 UNL     1       7.040   1.441  -3.211  1.00  0.00           O  
HETATM   68  C48 UNL     1       7.239   2.686  -3.792  1.00  0.00           C  
HETATM   69  C49 UNL     1       7.219   2.690  -5.285  1.00  0.00           C  
HETATM   70  O21 UNL     1       7.439   4.027  -5.686  1.00  0.00           O  
HETATM   71  C50 UNL     1       8.515   3.360  -3.336  1.00  0.00           C  
HETATM   72  O22 UNL     1       8.673   4.572  -4.000  1.00  0.00           O  
HETATM   73  C51 UNL     1       8.330   3.699  -1.873  1.00  0.00           C  
HETATM   74  O23 UNL     1       9.539   4.020  -1.259  1.00  0.00           O  
HETATM   75  C52 UNL     1       7.622   2.565  -1.210  1.00  0.00           C  
HETATM   76  O24 UNL     1       6.283   2.913  -1.059  1.00  0.00           O  
HETATM   77  C53 UNL     1       7.778  -2.325   1.219  1.00  0.00           C  
HETATM   78  C54 UNL     1       8.441  -1.277   2.100  1.00  0.00           C  
HETATM   79  O25 UNL     1       9.236  -2.012   2.999  1.00  0.00           O  
HETATM   80  H1  UNL     1       6.631   1.491   2.243  1.00  0.00           H  
HETATM   81  H2  UNL     1       7.913   1.527   3.544  1.00  0.00           H  
HETATM   82  H3  UNL     1       8.416   1.255   1.872  1.00  0.00           H  
HETATM   83  H4  UNL     1       7.669  -1.824   4.450  1.00  0.00           H  
HETATM   84  H5  UNL     1       6.777  -0.316   4.884  1.00  0.00           H  
HETATM   85  H6  UNL     1       8.624  -0.323   4.685  1.00  0.00           H  
HETATM   86  H7  UNL     1       5.396  -0.349   3.121  1.00  0.00           H  
HETATM   87  H8  UNL     1       6.182  -2.036   2.958  1.00  0.00           H  
HETATM   88  H9  UNL     1       6.056   0.174   0.821  1.00  0.00           H  
HETATM   89  H10 UNL     1       4.330   0.637  -0.355  1.00  0.00           H  
HETATM   90  H11 UNL     1       2.685  -0.160  -1.915  1.00  0.00           H  
HETATM   91  H12 UNL     1       1.827   0.230  -0.464  1.00  0.00           H  
HETATM   92  H13 UNL     1       2.574  -2.427  -1.716  1.00  0.00           H  
HETATM   93  H14 UNL     1       1.158  -3.656  -2.506  1.00  0.00           H  
HETATM   94  H15 UNL     1      -0.557  -3.389  -2.491  1.00  0.00           H  
HETATM   95  H16 UNL     1       0.125  -4.244  -1.125  1.00  0.00           H  
HETATM   96  H17 UNL     1       0.264  -0.063  -1.701  1.00  0.00           H  
HETATM   97  H18 UNL     1       0.658  -1.189  -3.105  1.00  0.00           H  
HETATM   98  H19 UNL     1      -1.580  -1.940  -3.286  1.00  0.00           H  
HETATM   99  H20 UNL     1      -1.577  -0.219  -3.076  1.00  0.00           H  
HETATM  100  H21 UNL     1      -2.931  -2.143  -1.282  1.00  0.00           H  
HETATM  101  H22 UNL     1      -4.584  -1.549  -1.081  1.00  0.00           H  
HETATM  102  H23 UNL     1      -5.895  -2.111  -3.021  1.00  0.00           H  
HETATM  103  H24 UNL     1      -8.581  -2.452  -3.708  1.00  0.00           H  
HETATM  104  H25 UNL     1      -6.344  -2.566  -0.875  1.00  0.00           H  
HETATM  105  H26 UNL     1      -8.433  -2.629  -0.917  1.00  0.00           H  
HETATM  106  H27 UNL     1      -7.409   0.098   0.126  1.00  0.00           H  
HETATM  107  H28 UNL     1      -7.830  -0.107   1.740  1.00  0.00           H  
HETATM  108  H29 UNL     1      -6.406  -0.310   5.088  1.00  0.00           H  
HETATM  109  H30 UNL     1      -5.590   1.846   4.575  1.00  0.00           H  
HETATM  110  H31 UNL     1      -7.105   1.924   5.521  1.00  0.00           H  
HETATM  111  H32 UNL     1      -6.453   2.711   2.877  1.00  0.00           H  
HETATM  112  H33 UNL     1      -8.771   0.003   5.309  1.00  0.00           H  
HETATM  113  H34 UNL     1      -9.251   1.487   3.783  1.00  0.00           H  
HETATM  114  H35 UNL     1      -8.058  -2.149   4.944  1.00  0.00           H  
HETATM  115  H36 UNL     1     -10.444  -1.308   4.041  1.00  0.00           H  
HETATM  116  H37 UNL     1      -6.910  -2.749   3.105  1.00  0.00           H  
HETATM  117  H38 UNL     1      -9.516  -2.642   2.183  1.00  0.00           H  
HETATM  118  H39 UNL     1      -4.668   0.502   0.527  1.00  0.00           H  
HETATM  119  H40 UNL     1      -4.426   2.447   0.361  1.00  0.00           H  
HETATM  120  H41 UNL     1      -7.306   5.069  -0.314  1.00  0.00           H  
HETATM  121  H42 UNL     1      -7.524   2.464  -1.928  1.00  0.00           H  
HETATM  122  H43 UNL     1      -8.489   4.014  -2.112  1.00  0.00           H  
HETATM  123  H44 UNL     1      -9.614   3.290  -0.503  1.00  0.00           H  
HETATM  124  H45 UNL     1      -5.405   5.754  -1.577  1.00  0.00           H  
HETATM  125  H46 UNL     1      -7.070   4.700  -3.665  1.00  0.00           H  
HETATM  126  H47 UNL     1      -4.484   4.476  -3.401  1.00  0.00           H  
HETATM  127  H48 UNL     1      -5.066   2.383  -3.756  1.00  0.00           H  
HETATM  128  H49 UNL     1      -3.579   2.547  -2.044  1.00  0.00           H  
HETATM  129  H50 UNL     1      -3.161   4.895  -1.735  1.00  0.00           H  
HETATM  130  H51 UNL     1      -0.394   0.794   0.420  1.00  0.00           H  
HETATM  131  H52 UNL     1      -1.662   0.988  -0.787  1.00  0.00           H  
HETATM  132  H53 UNL     1      -2.077   0.834   0.906  1.00  0.00           H  
HETATM  133  H54 UNL     1      -2.083  -2.569   1.471  1.00  0.00           H  
HETATM  134  H55 UNL     1      -2.085  -0.894   2.003  1.00  0.00           H  
HETATM  135  H56 UNL     1      -3.443  -1.432   0.989  1.00  0.00           H  
HETATM  136  H57 UNL     1      -0.654  -2.973   0.315  1.00  0.00           H  
HETATM  137  H58 UNL     1       0.810  -0.482   1.381  1.00  0.00           H  
HETATM  138  H59 UNL     1      -0.231  -1.752   2.169  1.00  0.00           H  
HETATM  139  H60 UNL     1       1.250  -3.354   2.038  1.00  0.00           H  
HETATM  140  H61 UNL     1       2.220  -1.909   2.375  1.00  0.00           H  
HETATM  141  H62 UNL     1       3.228  -4.795   0.722  1.00  0.00           H  
HETATM  142  H63 UNL     1       2.442  -4.626  -0.822  1.00  0.00           H  
HETATM  143  H64 UNL     1       1.493  -4.664   0.690  1.00  0.00           H  
HETATM  144  H65 UNL     1       4.876  -3.730   2.307  1.00  0.00           H  
HETATM  145  H66 UNL     1       3.142  -3.672   2.440  1.00  0.00           H  
HETATM  146  H67 UNL     1       3.967  -2.196   2.877  1.00  0.00           H  
HETATM  147  H68 UNL     1       5.183  -4.357   0.412  1.00  0.00           H  
HETATM  148  H69 UNL     1       4.315  -3.730  -0.993  1.00  0.00           H  
HETATM  149  H70 UNL     1       6.919  -3.508  -0.921  1.00  0.00           H  
HETATM  150  H71 UNL     1       5.882  -2.244  -1.539  1.00  0.00           H  
HETATM  151  H72 UNL     1       8.805   1.013  -2.163  1.00  0.00           H  
HETATM  152  H73 UNL     1       6.394   3.334  -3.430  1.00  0.00           H  
HETATM  153  H74 UNL     1       8.109   2.116  -5.649  1.00  0.00           H  
HETATM  154  H75 UNL     1       6.258   2.311  -5.674  1.00  0.00           H  
HETATM  155  H76 UNL     1       6.719   4.601  -5.356  1.00  0.00           H  
HETATM  156  H77 UNL     1       9.420   2.756  -3.524  1.00  0.00           H  
HETATM  157  H78 UNL     1       9.201   5.167  -3.401  1.00  0.00           H  
HETATM  158  H79 UNL     1       7.711   4.630  -1.849  1.00  0.00           H  
HETATM  159  H80 UNL     1       9.520   3.840  -0.276  1.00  0.00           H  
HETATM  160  H81 UNL     1       8.020   2.306  -0.217  1.00  0.00           H  
HETATM  161  H82 UNL     1       6.208   3.417  -0.188  1.00  0.00           H  
HETATM  162  H83 UNL     1       7.394  -3.179   1.780  1.00  0.00           H  
HETATM  163  H84 UNL     1       8.626  -2.741   0.595  1.00  0.00           H  
HETATM  164  H85 UNL     1       9.130  -0.688   1.504  1.00  0.00           H  
HETATM  165  H86 UNL     1      10.057  -2.356   2.560  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3    4   78
CONECT    3   83   84   85
CONECT    4    5   86   87
CONECT    5    6   62   88
CONECT    6    7    7   58
CONECT    7    8   89
CONECT    8    9   90   91
CONECT    9   10   56   92
CONECT   10   11   12   53
CONECT   11   93   94   95
CONECT   12   13   96   97
CONECT   13   14   98   99
CONECT   14   15   50  100
CONECT   15   16
CONECT   16   17   37  101
CONECT   17   18
CONECT   18   19   22  102
CONECT   19   20   20   21
CONECT   21  103
CONECT   22   23   24  104
CONECT   23  105
CONECT   24   25   37  106
CONECT   25   26
CONECT   26   27   35  107
CONECT   27   28
CONECT   28   29   31  108
CONECT   29   30  109  110
CONECT   30  111
CONECT   31   32   33  112
CONECT   32  113
CONECT   33   34   35  114
CONECT   34  115
CONECT   35   36  116
CONECT   36  117
CONECT   37   38  118
CONECT   38   39
CONECT   39   40   48  119
CONECT   40   41
CONECT   41   42   44  120
CONECT   42   43  121  122
CONECT   43  123
CONECT   44   45   46  124
CONECT   45  125
CONECT   46   47   48  126
CONECT   47  127
CONECT   48   49  128
CONECT   49  129
CONECT   50   51   52   53
CONECT   51  130  131  132
CONECT   52  133  134  135
CONECT   53   54  136
CONECT   54   55  137  138
CONECT   55   56  139  140
CONECT   56   57   58
CONECT   57  141  142  143
CONECT   58   59   60
CONECT   59  144  145  146
CONECT   60   61  147  148
CONECT   61   62  149  150
CONECT   62   63   77
CONECT   63   64   64   65
CONECT   65   66
CONECT   66   67   75  151
CONECT   67   68
CONECT   68   69   71  152
CONECT   69   70  153  154
CONECT   70  155
CONECT   71   72   73  156
CONECT   72  157
CONECT   73   74   75  158
CONECT   74  159
CONECT   75   76  160
CONECT   76  161
CONECT   77   78  162  163
CONECT   78   79  164
CONECT   79  165
END
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SMILES for HMDB0039108 (Calendasaponin D)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039108 (Calendasaponin D)

InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Calendasaponin DHMDB
3-Hydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylateGenerator
Chemical FormulaC54H86O25
Average Molecular Weight1135.2456
Monoisotopic Molecular Weight1134.545818302
IUPAC Name3-hydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
Traditional Name3-hydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
CAS Registry Number358732-35-1
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)
InChI KeyKBENXYXTLIQDHO-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
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Fatty acyl
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 229 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.88 g/LALOGPS
logP0.43ALOGPS
logP-1.9ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area411.43 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity264.68 m³·mol⁻¹ChemAxon
Polarizability117.89 ųChemAxon
Number of Rings9ChemAxon
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+H]+331.14430932474
DeepCCS[M-H]-329.42130932474
DeepCCS[M-2H]-363.45330932474
DeepCCS[M+Na]+337.47330932474
AllCCS[M+H]+326.332859911
AllCCS[M+H-H2O]+326.832859911
AllCCS[M+NH4]+325.932859911
AllCCS[M+Na]+325.732859911
AllCCS[M-H]-292.032859911
AllCCS[M+Na-2H]-298.132859911
AllCCS[M+HCOO]-304.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 10V, Positive-QTOFsplash10-0aor-0300102129-d1c7329e89f0a66f0a2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 20V, Positive-QTOFsplash10-0a4i-0200407369-ac5d64b277d29f48b45c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 40V, Positive-QTOFsplash10-0a4i-2301803496-cce698581c2d4cd4bdb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 10V, Negative-QTOFsplash10-0gc0-1700002049-9783105659384e9c6bd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 20V, Negative-QTOFsplash10-0gb9-1900005228-9b487cf33e414954de1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 40V, Negative-QTOFsplash10-004i-4900004033-ae03aa583d796c4567b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 10V, Positive-QTOFsplash10-052s-3900010008-2cc73074b6022703d22f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 20V, Positive-QTOFsplash10-00ri-0900601002-f89e02f6440600dc32352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 40V, Positive-QTOFsplash10-0abj-9405202024-8e1a12d814ab46e487ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 10V, Negative-QTOFsplash10-001i-1900000003-076df22d1e5be5d63e7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 20V, Negative-QTOFsplash10-05ai-9700000002-c7549dfe1c0f491ef1ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin D 40V, Negative-QTOFsplash10-0ab9-9100000316-b2293fc3d828320b49342021-09-24Wishart 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
  • 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 IDFDB018615
KNApSAcK IDC00032798
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73120628
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874281
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.