Hmdb loader

Showing metabocard for Calendasaponin C (HMDB0039010)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:21:40 UTC
Update Date2022-03-07 02:56:01 UTC
HMDB IDHMDB0039010
Secondary Accession Numbers
  • HMDB39010
Metabolite Identification
Common NameCalendasaponin C
DescriptionCalendasaponin C 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 C.
Structure
Data?1563863296
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039010 (Calendasaponin C)


  Mrv0541 02241216302D          

 79 87  0  0  0  0            999 V2000
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    1.1832    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4682    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0039010 (Calendasaponin C)

HMDB0039010
     RDKit          3D
Calendasaponin C
165173  0  0  0  0  0  0  0  0999 V2000
    8.8395    2.4443   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.3790   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.4264    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021    0.0258   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -0.9939   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -0.7667   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -1.4585    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -2.1986    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.3273    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -1.9760    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -2.9347    2.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   -2.4648    3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5743   -2.9708    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064   -2.4371    2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -0.9751    3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8825   -0.6990    3.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.3939    4.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2636   -1.0528    3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.0677    3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -1.5318   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -2.2756   -2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7582    0.3809   -2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    1.5377   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6671    0.1773    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9790    4.0319   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0351    3.0050   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039010 (Calendasaponin C)


  Mrv0541 02241216302D          

 79 87  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039010

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=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)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O25/c1-49(2)14-15-54(48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)22(16-49)21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-52(27,6)53(21,7)17-28(54)58)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>
CQWDRHJHLPBCGO-UHFFFAOYSA-N

> <FORMULA>
C54H86O25

> <MOLECULAR_WEIGHT>
1135.2456

> <EXACT_MASS>
1134.545818302

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
117.13692012584815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-6-{[8-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>
0.48

> <JCHEM_LOGP>
-1.8962781260000026

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804184732079962

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3372382876197912

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000001

> <JCHEM_REFRACTIVITY>
264.67850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6-{[8-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 HMDB0039010 (Calendasaponin C)

HMDB0039010
     RDKit          3D
Calendasaponin C
165173  0  0  0  0  0  0  0  0999 V2000
    8.8395    2.4443   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.3790   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    1.4264    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021    0.0258   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -0.9939   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -0.7667   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -1.4585    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -2.1986    0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -1.3273    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -1.9760    2.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -2.9347    2.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   -2.4648    3.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5743   -2.9708    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8064   -2.4371    2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631   -0.9751    3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8825   -0.6990    3.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -0.3939    4.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    0.9748    3.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -1.0528    3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.0677    3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -1.5318   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -2.2756   -2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.7069   -3.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    0.3809   -2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    1.5377   -3.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    0.9209   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    1.6980   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    1.9988   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.6427   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    0.4474   -1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    1.0893   -2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    1.1234   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    0.7371    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.3835   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616   -0.7868    0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -0.7520   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -2.0375   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -2.2588   -0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3190   -2.1690   -2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616   -2.3237   -3.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -1.9157   -3.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4337   -1.4073   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145   -0.5590   -1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025   -0.5002    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -1.1729    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2762   -0.7250    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906   -0.0052    3.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -0.6695    4.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.6225    4.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.9011    3.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -1.4564    5.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7657   -1.0465    7.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855   -1.4214    5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7833   -0.1819    5.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0926   -1.7862    3.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3678   -1.7974    3.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.1773    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    1.0108   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.3501   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    3.0306   -0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7030    3.0333   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1325    3.4856   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9025    2.6632   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    4.0319   -2.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506    5.2479   -2.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    4.2877   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    5.2472   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    3.0050   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    2.1438   -2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.5178   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -2.2697    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -2.5107   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -1.0290   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.9550   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -1.5422   -2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.0556   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.1032   -3.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.6448   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5928    1.6590   -1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    3.4365   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407    2.3127   -3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9176    2.3210   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885    0.7089    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593    1.1466    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752    2.4254    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.1222   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826   -0.1542   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1252   -1.0314   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   -1.9984   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.5421    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519   -2.8901    4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433   -2.6777    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -4.0892    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316   -2.6994    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   -0.4515    2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127   -0.2546    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -0.5799    5.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    1.2552    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -1.7167    4.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.3554    4.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -2.3342   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -3.1958   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -1.3746   -3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.2600   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445    1.3389   -4.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    1.8531   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    2.4818   -3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    2.1252    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4847    1.6265   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039010 (Calendasaponin C)

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      -0.458  -0.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.874  -1.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.209  -0.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.209   0.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.845   5.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.845   3.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.541   3.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.209   4.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.874   3.260   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.874   1.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.458   0.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.458   2.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.547   5.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.470   4.143   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.210   3.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.210   1.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.875   0.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.541   1.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.541   0.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.569   0.898   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.092   2.574   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.180   3.663   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.542   0.950   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.793   1.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.127   0.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.127  -0.590   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.460  -1.360   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.784  -2.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.793  -1.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.802  -2.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.220   7.520   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.203   6.353   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.198   7.520   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.794  -0.590   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.666   3.265   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.067   1.779   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.553   1.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.643   2.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.243   3.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.757   4.353   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.953  -0.108   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.439  -0.506   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.130   2.069   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.356   5.842   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.334   5.044   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.794   0.950   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.126   1.720   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.461   0.950   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.461  -0.590   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.126  -1.360   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.126   3.260   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.794   4.030   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.126  -2.900   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.796  -1.360   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.461   4.030   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.796   1.720   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.128  -0.590   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.128   0.950   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -12.463   1.720   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.797   0.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.797  -0.590   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.463  -1.360   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.463   3.260   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -13.797   4.030   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.130   1.720   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -15.130  -1.360   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.463  -2.900   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -5.794  -3.670   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.460  -2.900   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -3.127  -3.670   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.127  -5.210   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.460  -5.980   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.794  -5.210   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.793  -2.900   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.458  -3.670   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.793  -5.980   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -4.460  -7.520   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -7.126  -5.980   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       3.297  -0.139   0.000  0.00  0.00           C+0
CONECT    1    2   11   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   18   79                                             
CONECT    5    6   32                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11    1   10   12   24                                             
CONECT   12   11                                                            
CONECT   13   14   32                                                       
CONECT   14   13   15                                                       
CONECT   15    6   14   16   21                                             
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18    4    7   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   15   20   22                                                  
CONECT   22   21   35                                                       
CONECT   23   16                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   34                                                       
CONECT   28   29                                                            
CONECT   29    1   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    5   13   31   33                                             
CONECT   33   32                                                            
CONECT   34   27   46   50                                                  
CONECT   35   22   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   45                                                  
CONECT   40   35   39   44                                                  
CONECT   41   37   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   34   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48   50   54                                                  
CONECT   50   34   49   53                                                  
CONECT   51   47   52   55                                                  
CONECT   52   51                                                            
CONECT   53   50   68                                                       
CONECT   54   49   57                                                       
CONECT   55   51                                                            
CONECT   56   48                                                            
CONECT   57   54   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   57   61   67                                                  
CONECT   63   59   64                                                       
CONECT   64   63                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   53   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   74                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   77                                                  
CONECT   73   68   72   78                                                  
CONECT   74   70   75                                                       
CONECT   75   74                                                            
CONECT   76   71                                                            
CONECT   77   72                                                            
CONECT   78   73                                                            
CONECT   79    4                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END
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3D PDB for HMDB0039010 (Calendasaponin C)

COMPND    HMDB0039010
HETATM    1  C1  UNL     1       8.840   2.444  -2.042  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.054   1.379  -1.294  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.457   1.426   0.130  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.302   0.026  -1.966  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.606  -0.994  -1.158  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.117  -0.767  -0.996  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.810  -1.458   0.310  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.805  -2.199   0.438  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.603  -1.327   1.441  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.302  -1.976   2.666  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.284  -2.935   2.888  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.539  -2.465   3.143  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.574  -2.971   2.155  1.00  0.00           C  
HETATM   14  O4  UNL     1      10.806  -2.437   2.514  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.663  -0.975   3.267  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.883  -0.699   3.897  1.00  0.00           O  
HETATM   17  C12 UNL     1       7.575  -0.394   4.153  1.00  0.00           C  
HETATM   18  O6  UNL     1       7.547   0.975   4.000  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.264  -1.053   3.848  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.284  -0.068   3.753  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.364  -1.532  -2.054  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.332  -2.276  -2.782  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.679  -0.707  -3.064  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.758   0.381  -2.546  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.944   1.538  -3.537  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.300   0.921  -1.286  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.560   1.698  -0.548  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.158   1.999  -1.046  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.621   0.643  -1.364  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.130   0.447  -1.328  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.657   1.089  -2.377  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.342   1.123  -0.031  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.737   0.737   0.345  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.353  -0.384  -0.446  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.462  -0.787   0.319  1.00  0.00           O  
HETATM   36  C27 UNL     1      -4.663  -0.752  -0.401  1.00  0.00           C  
HETATM   37  O10 UNL     1      -5.112  -2.038  -0.441  1.00  0.00           O  
HETATM   38  C28 UNL     1      -6.363  -2.259  -0.947  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.319  -2.169  -2.434  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.362  -2.324  -3.108  1.00  0.00           O  
HETATM   41  O12 UNL     1      -5.124  -1.916  -3.061  1.00  0.00           O  
HETATM   42  C30 UNL     1      -7.434  -1.407  -0.361  1.00  0.00           C  
HETATM   43  O13 UNL     1      -7.915  -0.559  -1.386  1.00  0.00           O  
HETATM   44  C31 UNL     1      -6.902  -0.500   0.718  1.00  0.00           C  
HETATM   45  O14 UNL     1      -6.548  -1.173   1.887  1.00  0.00           O  
HETATM   46  C32 UNL     1      -7.276  -0.725   2.987  1.00  0.00           C  
HETATM   47  O15 UNL     1      -6.491  -0.005   3.844  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.845  -0.670   4.835  1.00  0.00           C  
HETATM   49  C34 UNL     1      -4.821  -1.623   4.220  1.00  0.00           C  
HETATM   50  O16 UNL     1      -3.899  -0.901   3.461  1.00  0.00           O  
HETATM   51  C35 UNL     1      -6.805  -1.456   5.679  1.00  0.00           C  
HETATM   52  O17 UNL     1      -6.766  -1.047   7.023  1.00  0.00           O  
HETATM   53  C36 UNL     1      -8.186  -1.421   5.122  1.00  0.00           C  
HETATM   54  O18 UNL     1      -8.783  -0.182   5.271  1.00  0.00           O  
HETATM   55  C37 UNL     1      -8.093  -1.786   3.643  1.00  0.00           C  
HETATM   56  O19 UNL     1      -9.368  -1.797   3.089  1.00  0.00           O  
HETATM   57  C38 UNL     1      -5.667   0.177   0.193  1.00  0.00           C  
HETATM   58  O20 UNL     1      -6.109   1.011  -0.861  1.00  0.00           O  
HETATM   59  C39 UNL     1      -5.946   2.350  -0.603  1.00  0.00           C  
HETATM   60  O21 UNL     1      -7.158   3.031  -0.649  1.00  0.00           O  
HETATM   61  C40 UNL     1      -7.703   3.033  -1.932  1.00  0.00           C  
HETATM   62  C41 UNL     1      -9.132   3.486  -1.830  1.00  0.00           C  
HETATM   63  O22 UNL     1      -9.903   2.663  -1.027  1.00  0.00           O  
HETATM   64  C42 UNL     1      -6.979   4.032  -2.835  1.00  0.00           C  
HETATM   65  O23 UNL     1      -7.651   5.248  -2.919  1.00  0.00           O  
HETATM   66  C43 UNL     1      -5.638   4.288  -2.178  1.00  0.00           C  
HETATM   67  O24 UNL     1      -5.807   5.247  -1.187  1.00  0.00           O  
HETATM   68  C44 UNL     1      -5.035   3.005  -1.643  1.00  0.00           C  
HETATM   69  O25 UNL     1      -4.812   2.144  -2.709  1.00  0.00           O  
HETATM   70  C45 UNL     1      -1.385  -1.518  -0.711  1.00  0.00           C  
HETATM   71  C46 UNL     1      -1.310  -2.270   0.635  1.00  0.00           C  
HETATM   72  C47 UNL     1      -2.007  -2.511  -1.647  1.00  0.00           C  
HETATM   73  C48 UNL     1      -0.054  -1.029  -1.051  1.00  0.00           C  
HETATM   74  C49 UNL     1       0.760  -1.955  -1.916  1.00  0.00           C  
HETATM   75  C50 UNL     1       2.219  -1.542  -2.036  1.00  0.00           C  
HETATM   76  C51 UNL     1       2.335  -0.056  -2.461  1.00  0.00           C  
HETATM   77  C52 UNL     1       1.660  -0.103  -3.799  1.00  0.00           C  
HETATM   78  C53 UNL     1       5.709   0.645  -0.835  1.00  0.00           C  
HETATM   79  C54 UNL     1       6.593   1.659  -1.527  1.00  0.00           C  
HETATM   80  H1  UNL     1       8.451   3.436  -1.757  1.00  0.00           H  
HETATM   81  H2  UNL     1       8.641   2.313  -3.133  1.00  0.00           H  
HETATM   82  H3  UNL     1       9.918   2.321  -1.820  1.00  0.00           H  
HETATM   83  H4  UNL     1       9.289   0.709   0.285  1.00  0.00           H  
HETATM   84  H5  UNL     1       7.659   1.147   0.845  1.00  0.00           H  
HETATM   85  H6  UNL     1       8.875   2.425   0.363  1.00  0.00           H  
HETATM   86  H7  UNL     1       7.939   0.122  -3.009  1.00  0.00           H  
HETATM   87  H8  UNL     1       9.383  -0.154  -1.916  1.00  0.00           H  
HETATM   88  H9  UNL     1       8.125  -1.031  -0.151  1.00  0.00           H  
HETATM   89  H10 UNL     1       7.791  -1.998  -1.588  1.00  0.00           H  
HETATM   90  H11 UNL     1       5.346  -2.542   2.602  1.00  0.00           H  
HETATM   91  H12 UNL     1       8.852  -2.890   4.144  1.00  0.00           H  
HETATM   92  H13 UNL     1       9.343  -2.678   1.127  1.00  0.00           H  
HETATM   93  H14 UNL     1       9.690  -4.089   2.248  1.00  0.00           H  
HETATM   94  H15 UNL     1      11.532  -2.699   1.900  1.00  0.00           H  
HETATM   95  H16 UNL     1       8.665  -0.451   2.308  1.00  0.00           H  
HETATM   96  H17 UNL     1      10.513  -0.255   3.271  1.00  0.00           H  
HETATM   97  H18 UNL     1       7.921  -0.580   5.214  1.00  0.00           H  
HETATM   98  H19 UNL     1       8.246   1.255   3.360  1.00  0.00           H  
HETATM   99  H20 UNL     1       6.035  -1.717   4.734  1.00  0.00           H  
HETATM  100  H21 UNL     1       5.191   0.355   4.649  1.00  0.00           H  
HETATM  101  H22 UNL     1       4.732  -2.334  -1.626  1.00  0.00           H  
HETATM  102  H23 UNL     1       6.410  -3.196  -2.501  1.00  0.00           H  
HETATM  103  H24 UNL     1       4.156  -1.375  -3.776  1.00  0.00           H  
HETATM  104  H25 UNL     1       5.493  -0.260  -3.714  1.00  0.00           H  
HETATM  105  H26 UNL     1       4.745   1.339  -4.279  1.00  0.00           H  
HETATM  106  H27 UNL     1       3.073   1.853  -4.073  1.00  0.00           H  
HETATM  107  H28 UNL     1       4.298   2.482  -3.019  1.00  0.00           H  
HETATM  108  H29 UNL     1       3.886   2.125   0.372  1.00  0.00           H  
HETATM  109  H30 UNL     1       2.186   2.695  -1.895  1.00  0.00           H  
HETATM  110  H31 UNL     1       1.571   2.468  -0.248  1.00  0.00           H  
HETATM  111  H32 UNL     1       1.904   0.073  -0.397  1.00  0.00           H  
HETATM  112  H33 UNL     1      -1.468   1.805  -2.004  1.00  0.00           H  
HETATM  113  H34 UNL     1       0.021   1.848  -2.887  1.00  0.00           H  
HETATM  114  H35 UNL     1      -1.177   0.509  -3.122  1.00  0.00           H  
HETATM  115  H36 UNL     1      -0.352   2.234  -0.160  1.00  0.00           H  
HETATM  116  H37 UNL     1       0.314   0.902   0.827  1.00  0.00           H  
HETATM  117  H38 UNL     1      -2.443   1.610   0.215  1.00  0.00           H  
HETATM  118  H39 UNL     1      -1.793   0.436   1.433  1.00  0.00           H  
HETATM  119  H40 UNL     1      -2.737  -0.095  -1.445  1.00  0.00           H  
HETATM  120  H41 UNL     1      -4.400  -0.448  -1.463  1.00  0.00           H  
HETATM  121  H42 UNL     1      -6.600  -3.368  -0.771  1.00  0.00           H  
HETATM  122  H43 UNL     1      -4.702  -2.466  -3.780  1.00  0.00           H  
HETATM  123  H44 UNL     1      -8.324  -1.982  -0.027  1.00  0.00           H  
HETATM  124  H45 UNL     1      -8.765  -0.152  -1.073  1.00  0.00           H  
HETATM  125  H46 UNL     1      -7.668   0.299   0.953  1.00  0.00           H  
HETATM  126  H47 UNL     1      -8.005   0.042   2.561  1.00  0.00           H  
HETATM  127  H48 UNL     1      -5.299   0.088   5.468  1.00  0.00           H  
HETATM  128  H49 UNL     1      -5.353  -2.303   3.542  1.00  0.00           H  
HETATM  129  H50 UNL     1      -4.320  -2.226   4.995  1.00  0.00           H  
HETATM  130  H51 UNL     1      -3.013  -0.852   3.922  1.00  0.00           H  
HETATM  131  H52 UNL     1      -6.476  -2.530   5.652  1.00  0.00           H  
HETATM  132  H53 UNL     1      -7.715  -1.030   7.336  1.00  0.00           H  
HETATM  133  H54 UNL     1      -8.841  -2.160   5.651  1.00  0.00           H  
HETATM  134  H55 UNL     1      -8.119   0.489   5.560  1.00  0.00           H  
HETATM  135  H56 UNL     1      -7.678  -2.811   3.565  1.00  0.00           H  
HETATM  136  H57 UNL     1      -9.779  -0.906   3.229  1.00  0.00           H  
HETATM  137  H58 UNL     1      -5.266   0.788   1.029  1.00  0.00           H  
HETATM  138  H59 UNL     1      -5.520   2.474   0.403  1.00  0.00           H  
HETATM  139  H60 UNL     1      -7.655   2.055  -2.421  1.00  0.00           H  
HETATM  140  H61 UNL     1      -9.621   3.456  -2.849  1.00  0.00           H  
HETATM  141  H62 UNL     1      -9.221   4.545  -1.504  1.00  0.00           H  
HETATM  142  H63 UNL     1     -10.235   1.900  -1.560  1.00  0.00           H  
HETATM  143  H64 UNL     1      -6.873   3.655  -3.869  1.00  0.00           H  
HETATM  144  H65 UNL     1      -7.709   5.592  -3.833  1.00  0.00           H  
HETATM  145  H66 UNL     1      -4.938   4.672  -2.945  1.00  0.00           H  
HETATM  146  H67 UNL     1      -6.388   5.955  -1.609  1.00  0.00           H  
HETATM  147  H68 UNL     1      -4.089   3.264  -1.139  1.00  0.00           H  
HETATM  148  H69 UNL     1      -3.947   2.412  -3.106  1.00  0.00           H  
HETATM  149  H70 UNL     1      -2.294  -2.362   1.093  1.00  0.00           H  
HETATM  150  H71 UNL     1      -0.607  -1.778   1.322  1.00  0.00           H  
HETATM  151  H72 UNL     1      -0.919  -3.308   0.464  1.00  0.00           H  
HETATM  152  H73 UNL     1      -1.230  -3.267  -1.982  1.00  0.00           H  
HETATM  153  H74 UNL     1      -2.746  -3.150  -1.118  1.00  0.00           H  
HETATM  154  H75 UNL     1      -2.454  -2.135  -2.554  1.00  0.00           H  
HETATM  155  H76 UNL     1       0.555  -1.102  -0.068  1.00  0.00           H  
HETATM  156  H77 UNL     1       0.305  -2.314  -2.828  1.00  0.00           H  
HETATM  157  H78 UNL     1       0.832  -2.920  -1.307  1.00  0.00           H  
HETATM  158  H79 UNL     1       2.586  -1.546  -1.007  1.00  0.00           H  
HETATM  159  H80 UNL     1       2.654  -2.225  -2.748  1.00  0.00           H  
HETATM  160  H81 UNL     1       2.347  -0.745  -4.438  1.00  0.00           H  
HETATM  161  H82 UNL     1       0.741  -0.658  -3.734  1.00  0.00           H  
HETATM  162  H83 UNL     1       1.482   0.782  -4.356  1.00  0.00           H  
HETATM  163  H84 UNL     1       5.731   0.937   0.247  1.00  0.00           H  
HETATM  164  H85 UNL     1       6.311   2.659  -1.138  1.00  0.00           H  
HETATM  165  H86 UNL     1       6.485   1.627  -2.653  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3    4   79
CONECT    3   83   84   85
CONECT    4    5   86   87
CONECT    5    6   88   89
CONECT    6    7   21   78
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   90
CONECT   11   12
CONECT   12   13   15   91
CONECT   13   14   92   93
CONECT   14   94
CONECT   15   16   17   95
CONECT   16   96
CONECT   17   18   19   97
CONECT   18   98
CONECT   19   20   99
CONECT   20  100
CONECT   21   22   23  101
CONECT   22  102
CONECT   23   24  103  104
CONECT   24   25   26   76
CONECT   25  105  106  107
CONECT   26   27   27   78
CONECT   27   28  108
CONECT   28   29  109  110
CONECT   29   30   76  111
CONECT   30   31   32   73
CONECT   31  112  113  114
CONECT   32   33  115  116
CONECT   33   34  117  118
CONECT   34   35   70  119
CONECT   35   36
CONECT   36   37   57  120
CONECT   37   38
CONECT   38   39   42  121
CONECT   39   40   40   41
CONECT   41  122
CONECT   42   43   44  123
CONECT   43  124
CONECT   44   45   57  125
CONECT   45   46
CONECT   46   47   55  126
CONECT   47   48
CONECT   48   49   51  127
CONECT   49   50  128  129
CONECT   50  130
CONECT   51   52   53  131
CONECT   52  132
CONECT   53   54   55  133
CONECT   54  134
CONECT   55   56  135
CONECT   56  136
CONECT   57   58  137
CONECT   58   59
CONECT   59   60   68  138
CONECT   60   61
CONECT   61   62   64  139
CONECT   62   63  140  141
CONECT   63  142
CONECT   64   65   66  143
CONECT   65  144
CONECT   66   67   68  145
CONECT   67  146
CONECT   68   69  147
CONECT   69  148
CONECT   70   71   72   73
CONECT   71  149  150  151
CONECT   72  152  153  154
CONECT   73   74  155
CONECT   74   75  156  157
CONECT   75   76  158  159
CONECT   76   77
CONECT   77  160  161  162
CONECT   78   79  163
CONECT   79  164  165
END
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SMILES for HMDB0039010 (Calendasaponin C)

CC1(C)CCC2(C(O)CC3(C)C(=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)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039010 (Calendasaponin C)

InChI=1S/C54H86O25/c1-49(2)14-15-54(48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)22(16-49)21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-52(27,6)53(21,7)17-28(54)58)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
3-Hydroxy-6-{[8-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-carboxylateHMDB
Chemical FormulaC54H86O25
Average Molecular Weight1135.2456
Monoisotopic Molecular Weight1134.545818302
IUPAC Name3-hydroxy-6-{[8-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-{[8-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 Number358732-33-9
SMILES
CC1(C)CCC2(C(O)CC3(C)C(=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)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O25/c1-49(2)14-15-54(48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)22(16-49)21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-52(27,6)53(21,7)17-28(54)58)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 KeyCQWDRHJHLPBCGO-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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.02 g/LALOGPS
logP0.48ALOGPS
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
Polarizability117.14 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-2H]-366.5530932474
DeepCCS[M+Na]+340.54630932474
AllCCS[M+H]+326.132859911
AllCCS[M+H-H2O]+326.632859911
AllCCS[M+NH4]+325.632859911
AllCCS[M+Na]+325.532859911
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 C 10V, Positive-QTOFsplash10-0aor-0300102129-049b29fdba2fe65ceb482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 20V, Positive-QTOFsplash10-0a4i-0200406259-43954cc5d07a522ed6452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 40V, Positive-QTOFsplash10-0a4i-2301803496-6f7e44dfdbbbef0cc8782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 10V, Negative-QTOFsplash10-0gc0-1800002049-512a016c5c7a792c1db12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 20V, Negative-QTOFsplash10-0gb9-1900004117-0bfd07f308c8e2f288b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 40V, Negative-QTOFsplash10-004i-4910104033-dc83bfadc9dc53ec6c0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 10V, Positive-QTOFsplash10-00kr-1900001005-c193a5c7c5b4c84421852021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 20V, Positive-QTOFsplash10-00ri-1900601002-c70335924dd3ba9515a42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 40V, Positive-QTOFsplash10-009i-9602001303-a64f04251cccba69de0a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 10V, Negative-QTOFsplash10-001i-0900000005-e3e8f93f62f6bff4a4d92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 20V, Negative-QTOFsplash10-0a7i-9600000008-1c50d1d99cae5402aa932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calendasaponin C 40V, Negative-QTOFsplash10-0abc-9100000515-0e16b22890deed42f60b2021-09-25Wishart 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 IDFDB018504
KNApSAcK IDC00032797
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85125512
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873501
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.