Hmdb loader

Showing metabocard for Calenduloside H (HMDB0031026)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:30 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0031026
Secondary Accession Numbers
  • HMDB31026
Metabolite Identification
Common NameCalenduloside H
DescriptionCalenduloside H belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review a small amount of articles have been published on Calenduloside H.
Structure
Data?1563862072
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031026 (Calenduloside H)


  Mrv0541 05061305402D          

 67 74  0  0  0  0            999 V2000
    9.9824    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7377    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0232    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7377    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0219   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8798    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8811    1.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
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 17 15  1  0  0  0  0
 21  8  2  0  0  0  0
 22 18  1  0  0  0  0
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 67 40  1  0  0  0  0
 67 42  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031026 (Calenduloside H)

HMDB0031026
     RDKit          3D
Calenduloside H
143150  0  0  0  0  0  0  0  0999 V2000
   -7.1082    1.1443    4.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211    0.5856    3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997    1.2659    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673   -0.9212    3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -1.4064    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -1.2764    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -1.3766   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115   -2.2594   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -0.4999   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.6146   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -0.9802   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    0.0201   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6068    0.5352   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1909   -0.4659   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.1837   -3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7180    2.1988   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4083    1.7214   -3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898    2.5546   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448    0.5794   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    0.1495   -4.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -2.5415    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -2.6197    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.4324    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.8076    3.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -0.1897    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    0.9200    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.9466    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.2765    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7626   -0.9526    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.4291    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1066   -1.9314   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3461   -1.5316   -2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -2.2672   -3.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -0.0654   -2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.0552   -1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    0.5832   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    1.7997   -1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2161    3.0170    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    1.3113   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5559    0.0268   -2.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528   -0.2677   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207   -1.1697   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.6019   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.9624   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.0956   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.6228    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.9963   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.6573    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.3486   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.6169   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.2423    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.5872    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.0394    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    0.7754    2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748    1.1878    4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.1400    4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.4526    5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341    2.2273    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8039    0.6300    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    1.4840    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0695   -0.4360   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8548    1.0826   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4389    1.2689   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3927   -0.0644    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    0.9418   -4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6375    1.9121   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    2.3492   -4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629    3.0633   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.8617   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0682   -0.4134   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.7519    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031026 (Calenduloside H)


  Mrv0541 05061305402D          

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M  END
> <DATABASE_ID>
HMDB0031026

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)

> <INCHI_KEY>
QZMAEZWZCGBZFK-UHFFFAOYSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.1056

> <EXACT_MASS>
956.49808025

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.78076091294868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.1053685866666676

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800572682181972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4398868481384444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216357426555

> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007

> <JCHEM_REFRACTIVITY>
230.74970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031026 (Calenduloside H)

HMDB0031026
     RDKit          3D
Calenduloside H
143150  0  0  0  0  0  0  0  0999 V2000
   -7.1082    1.1443    4.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9211    0.5856    3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997    1.2659    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1673   -0.9212    3.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0668   -1.4064    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6422   -1.2764    1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -1.3766   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115   -2.2594   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -0.4999   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.6146   -2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2198   -0.9802   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1458    0.0201   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6068    0.5352   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1909   -0.4659   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7852    1.1837   -3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7180    2.1988   -3.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4083    1.7214   -3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898    2.5546   -2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448    0.5794   -3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520    0.1495   -4.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740   -2.5415    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -2.6197    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -1.4324    1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.8076    3.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -0.1897    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201    0.9200    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.9466    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.2765    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.1328    1.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    1.2614    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.9526    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.4291    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    0.4450    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.2658   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.1574   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -0.9428   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -1.9314   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -3.0308   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642   -3.9846   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -3.0577    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -1.5316   -2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -2.2672   -3.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -0.0654   -2.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.0552   -1.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    0.5832   -2.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1281    1.7997   -1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.6573   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706    2.8369    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161    3.0170    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    1.3113   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6213    0.4764    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545    0.6561   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559    0.0268   -2.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528   -0.2677   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1207   -1.1697   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.6019   -2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.9624   -2.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    1.0956   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.6228    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.9963   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.6573    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.3486   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013   -0.6169   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.2423    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -2.5872    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.0394    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070    0.7754    2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1748    1.1878    4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    2.1400    4.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.4526    5.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2341    2.2273    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8039    0.6300    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    1.4840    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -1.3218    3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1511   -1.1644    3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505   -0.8147    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3911   -2.4605    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2928   -1.4843   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0695   -0.4360   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8548    1.0826   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4389    1.2689   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3927   -0.0644    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8475    0.9418   -4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6375    1.9121   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    2.3492   -4.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2629    3.0633   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.8617   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0682   -0.4134   -4.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -2.7519    2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -3.3786    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -3.5658    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -2.8041    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.4794    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.9033    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -2.3344    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    1.9009    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    1.8571    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.1556    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.8394    3.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    1.3282    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.1344    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.2644    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.4903    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.6343    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.0433    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.3656    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    1.2320    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    1.0300   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -2.4396   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -3.0229    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.6857   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -2.4488   -4.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    0.2618   -3.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673    0.8135   -3.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052    0.7777   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795    2.6382    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293    3.7875   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    2.3129    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175    2.2541   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8714   -0.0281    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2304    1.4828   -2.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    0.3105   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857   -0.7698   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -2.0193   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    0.2731   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.2254   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    3.1116   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    2.8404    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    3.0959    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.0015   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.6563   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    1.5241   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    1.5542    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9005    0.5987    3.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031026 (Calenduloside H)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.634   6.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.654   6.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.632  -3.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.652  -3.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.976   1.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.977  -0.706   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.269  -1.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.643   3.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.309   2.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.309  -2.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.308   0.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.642   0.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.643  -1.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.978   4.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.310   0.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.978   3.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.644   0.834   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.310   4.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.027   2.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.646   2.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.977   2.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.310   3.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.028   0.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.312   1.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.976  -1.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.309   0.834   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.308  -1.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.361   0.064   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.312   0.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.361  -1.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.979  -0.706   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.027  -2.246   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.645   0.064   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.974   0.064   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.307  -2.246   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.974  -1.476   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.307   0.834   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.307   2.374   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.306  -1.476   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.645   1.604   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.641  -1.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.978   1.604   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.644   5.454   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.642  -2.246   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.976   0.064   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.977   0.834   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.643   0.064   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.644   2.374   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.361   3.144   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.980   1.604   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.695   0.834   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.646  -0.706   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.695  -2.246   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.979  -2.246   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.027  -3.786   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.311  -0.706   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.640   0.834   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.307  -3.786   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.641   3.144   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.973   3.144   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      18.978   0.064   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.306   0.064   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      22.979   2.374   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.975  -2.246   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.640  -2.246   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.641   0.064   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      20.311   2.374   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   13   25                                                       
CONECT   11   12   27                                                       
CONECT   12   11   45                                                       
CONECT   13   10   47                                                       
CONECT   14   16   43                                                       
CONECT   15   17   46                                                       
CONECT   16   14   48                                                       
CONECT   17   15   48                                                       
CONECT   18   22   43                                                       
CONECT   19   23   49                                                       
CONECT   20   24   50                                                       
CONECT   21    8   22   46                                                  
CONECT   22   18   21   48                                                  
CONECT   23   19   28   62                                                  
CONECT   24   20   29   63                                                  
CONECT   25   10   44   45                                                  
CONECT   26    9   45   47                                                  
CONECT   27   11   44   64                                                  
CONECT   28   23   30   51                                                  
CONECT   29   24   31   52                                                  
CONECT   30   28   32   53                                                  
CONECT   31   29   33   54                                                  
CONECT   32   30   39   55                                                  
CONECT   33   31   40   56                                                  
CONECT   34   36   37   57                                                  
CONECT   35   36   41   58                                                  
CONECT   36   34   35   65                                                  
CONECT   37   34   38   66                                                  
CONECT   38   37   59   60                                                  
CONECT   39   32   62   65                                                  
CONECT   40   33   63   67                                                  
CONECT   41   35   64   66                                                  
CONECT   42   48   61   67                                                  
CONECT   43    1    2   14   18                                             
CONECT   44    3    4   25   27                                             
CONECT   45    5   12   25   26                                             
CONECT   46    6   15   21   47                                             
CONECT   47    7   13   26   46                                             
CONECT   48   16   17   22   42                                             
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   38                                                            
CONECT   60   38                                                            
CONECT   61   42                                                            
CONECT   62   23   39                                                       
CONECT   63   24   40                                                       
CONECT   64   27   41                                                       
CONECT   65   36   39                                                       
CONECT   66   37   41                                                       
CONECT   67   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
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3D PDB for HMDB0031026 (Calenduloside H)

COMPND    HMDB0031026
HETATM    1  C1  UNL     1      -7.108   1.144   4.551  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.921   0.586   3.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.900   1.266   2.225  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.167  -0.921   3.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.067  -1.406   1.840  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.642  -1.276   1.269  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.872  -1.377  -0.222  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.311  -2.259  -0.920  1.00  0.00           O  
HETATM    9  O2  UNL     1      -6.713  -0.500  -0.898  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.917  -0.615  -2.316  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.220  -0.980  -2.517  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.146   0.020  -2.594  1.00  0.00           C  
HETATM   13  C10 UNL     1      -9.607   0.535  -1.251  1.00  0.00           C  
HETATM   14  O4  UNL     1     -10.191  -0.466  -0.484  1.00  0.00           O  
HETATM   15  C11 UNL     1      -8.785   1.184  -3.459  1.00  0.00           C  
HETATM   16  O5  UNL     1      -9.718   2.199  -3.244  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.408   1.721  -3.135  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.390   2.555  -2.040  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.445   0.579  -3.074  1.00  0.00           C  
HETATM   20  O7  UNL     1      -6.252   0.149  -4.409  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.974  -2.541   1.675  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.490  -2.620   1.427  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.733  -1.432   1.956  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.447  -1.808   3.426  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.479  -0.190   1.949  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.820   0.920   2.231  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.387   0.947   2.544  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.613  -0.277   2.226  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.733   0.133   1.727  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.204   1.261   2.631  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.763  -0.953   1.781  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.153  -0.429   1.529  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.266   0.445   0.306  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.950  -0.266  -0.686  1.00  0.00           O  
HETATM   35  C27 UNL     1       5.261   0.157  -0.863  1.00  0.00           C  
HETATM   36  O9  UNL     1       6.047  -0.943  -0.523  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.107  -1.931  -1.439  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.045  -3.031  -1.062  1.00  0.00           C  
HETATM   39  O10 UNL     1       7.164  -3.985  -1.863  1.00  0.00           O  
HETATM   40  O11 UNL     1       7.783  -3.058   0.106  1.00  0.00           O  
HETATM   41  C30 UNL     1       6.346  -1.532  -2.871  1.00  0.00           C  
HETATM   42  O12 UNL     1       7.415  -2.267  -3.384  1.00  0.00           O  
HETATM   43  C31 UNL     1       6.734  -0.065  -2.848  1.00  0.00           C  
HETATM   44  O13 UNL     1       7.782   0.055  -1.967  1.00  0.00           O  
HETATM   45  C32 UNL     1       8.939   0.583  -2.447  1.00  0.00           C  
HETATM   46  O14 UNL     1       9.128   1.800  -1.792  1.00  0.00           O  
HETATM   47  C33 UNL     1       9.773   1.657  -0.574  1.00  0.00           C  
HETATM   48  C34 UNL     1       9.571   2.837   0.334  1.00  0.00           C  
HETATM   49  O15 UNL     1       8.216   3.017   0.608  1.00  0.00           O  
HETATM   50  C35 UNL     1      11.235   1.311  -0.750  1.00  0.00           C  
HETATM   51  O16 UNL     1      11.621   0.476   0.285  1.00  0.00           O  
HETATM   52  C36 UNL     1      11.354   0.656  -2.108  1.00  0.00           C  
HETATM   53  O17 UNL     1      12.556   0.027  -2.320  1.00  0.00           O  
HETATM   54  C37 UNL     1      10.153  -0.268  -2.358  1.00  0.00           C  
HETATM   55  O18 UNL     1      10.121  -1.170  -1.301  1.00  0.00           O  
HETATM   56  C38 UNL     1       5.463   0.602  -2.267  1.00  0.00           C  
HETATM   57  O19 UNL     1       5.643   1.962  -2.350  1.00  0.00           O  
HETATM   58  C39 UNL     1       2.045   1.096  -0.183  1.00  0.00           C  
HETATM   59  C40 UNL     1       2.163   2.623   0.056  1.00  0.00           C  
HETATM   60  C41 UNL     1       1.994   0.996  -1.709  1.00  0.00           C  
HETATM   61  C42 UNL     1       0.735   0.657   0.318  1.00  0.00           C  
HETATM   62  C43 UNL     1      -0.006  -0.349  -0.538  1.00  0.00           C  
HETATM   63  C44 UNL     1      -1.401  -0.617  -0.029  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.377  -1.242   1.333  1.00  0.00           C  
HETATM   65  C46 UNL     1      -0.736  -2.587   1.217  1.00  0.00           C  
HETATM   66  C47 UNL     1      -4.964  -0.039   1.647  1.00  0.00           C  
HETATM   67  C48 UNL     1      -5.507   0.775   2.765  1.00  0.00           C  
HETATM   68  H1  UNL     1      -8.175   1.188   4.781  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.600   2.140   4.620  1.00  0.00           H  
HETATM   70  H3  UNL     1      -6.541   0.453   5.226  1.00  0.00           H  
HETATM   71  H4  UNL     1      -8.234   2.227   2.710  1.00  0.00           H  
HETATM   72  H5  UNL     1      -8.804   0.630   2.149  1.00  0.00           H  
HETATM   73  H6  UNL     1      -7.466   1.484   1.224  1.00  0.00           H  
HETATM   74  H7  UNL     1      -6.326  -1.322   3.844  1.00  0.00           H  
HETATM   75  H8  UNL     1      -8.151  -1.164   3.635  1.00  0.00           H  
HETATM   76  H9  UNL     1      -7.750  -0.815   1.168  1.00  0.00           H  
HETATM   77  H10 UNL     1      -7.391  -2.460   1.738  1.00  0.00           H  
HETATM   78  H11 UNL     1      -6.293  -1.484  -2.682  1.00  0.00           H  
HETATM   79  H12 UNL     1     -10.069  -0.436  -3.061  1.00  0.00           H  
HETATM   80  H13 UNL     1      -8.855   1.083  -0.687  1.00  0.00           H  
HETATM   81  H14 UNL     1     -10.439   1.269  -1.466  1.00  0.00           H  
HETATM   82  H15 UNL     1     -10.393  -0.064   0.407  1.00  0.00           H  
HETATM   83  H16 UNL     1      -8.848   0.942  -4.553  1.00  0.00           H  
HETATM   84  H17 UNL     1     -10.638   1.912  -3.392  1.00  0.00           H  
HETATM   85  H18 UNL     1      -7.101   2.349  -4.019  1.00  0.00           H  
HETATM   86  H19 UNL     1      -8.263   3.063  -2.054  1.00  0.00           H  
HETATM   87  H20 UNL     1      -5.452   0.862  -2.688  1.00  0.00           H  
HETATM   88  H21 UNL     1      -7.068  -0.413  -4.593  1.00  0.00           H  
HETATM   89  H22 UNL     1      -5.190  -2.752   2.748  1.00  0.00           H  
HETATM   90  H23 UNL     1      -5.433  -3.379   1.078  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.248  -3.566   2.009  1.00  0.00           H  
HETATM   92  H25 UNL     1      -3.202  -2.804   0.396  1.00  0.00           H  
HETATM   93  H26 UNL     1      -1.583  -2.479   3.505  1.00  0.00           H  
HETATM   94  H27 UNL     1      -2.382  -0.903   4.050  1.00  0.00           H  
HETATM   95  H28 UNL     1      -3.377  -2.334   3.796  1.00  0.00           H  
HETATM   96  H29 UNL     1      -3.335   1.901   2.246  1.00  0.00           H  
HETATM   97  H30 UNL     1      -1.010   1.857   1.978  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.305   1.156   3.651  1.00  0.00           H  
HETATM   99  H32 UNL     1      -0.434  -0.839   3.177  1.00  0.00           H  
HETATM  100  H33 UNL     1       2.302   1.328   2.723  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.721   1.134   3.637  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.905   2.264   2.295  1.00  0.00           H  
HETATM  103  H36 UNL     1       1.796  -1.490   2.738  1.00  0.00           H  
HETATM  104  H37 UNL     1       1.618  -1.634   0.890  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.673  -0.043   2.427  1.00  0.00           H  
HETATM  106  H39 UNL     1       3.766  -1.366   1.311  1.00  0.00           H  
HETATM  107  H40 UNL     1       4.020   1.232   0.630  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.522   1.030  -0.196  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.092  -2.440  -1.426  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.278  -3.023   0.985  1.00  0.00           H  
HETATM  111  H44 UNL     1       5.422  -1.686  -3.478  1.00  0.00           H  
HETATM  112  H45 UNL     1       7.306  -2.449  -4.353  1.00  0.00           H  
HETATM  113  H46 UNL     1       6.892   0.262  -3.864  1.00  0.00           H  
HETATM  114  H47 UNL     1       8.767   0.814  -3.540  1.00  0.00           H  
HETATM  115  H48 UNL     1       9.305   0.778  -0.070  1.00  0.00           H  
HETATM  116  H49 UNL     1      10.079   2.638   1.291  1.00  0.00           H  
HETATM  117  H50 UNL     1       9.929   3.787  -0.109  1.00  0.00           H  
HETATM  118  H51 UNL     1       7.895   2.313   1.251  1.00  0.00           H  
HETATM  119  H52 UNL     1      11.817   2.254  -0.788  1.00  0.00           H  
HETATM  120  H53 UNL     1      10.871  -0.028   0.692  1.00  0.00           H  
HETATM  121  H54 UNL     1      11.230   1.483  -2.849  1.00  0.00           H  
HETATM  122  H55 UNL     1      12.955   0.311  -3.168  1.00  0.00           H  
HETATM  123  H56 UNL     1      10.386  -0.770  -3.327  1.00  0.00           H  
HETATM  124  H57 UNL     1      10.547  -2.019  -1.643  1.00  0.00           H  
HETATM  125  H58 UNL     1       4.622   0.273  -2.888  1.00  0.00           H  
HETATM  126  H59 UNL     1       5.485   2.225  -3.295  1.00  0.00           H  
HETATM  127  H60 UNL     1       2.689   3.112  -0.797  1.00  0.00           H  
HETATM  128  H61 UNL     1       2.793   2.840   0.942  1.00  0.00           H  
HETATM  129  H62 UNL     1       1.161   3.096   0.078  1.00  0.00           H  
HETATM  130  H63 UNL     1       2.183   0.001  -2.094  1.00  0.00           H  
HETATM  131  H64 UNL     1       2.854   1.656  -2.041  1.00  0.00           H  
HETATM  132  H65 UNL     1       1.109   1.524  -2.133  1.00  0.00           H  
HETATM  133  H66 UNL     1       0.046   1.554   0.311  1.00  0.00           H  
HETATM  134  H67 UNL     1      -0.181   0.163  -1.534  1.00  0.00           H  
HETATM  135  H68 UNL     1       0.574  -1.237  -0.797  1.00  0.00           H  
HETATM  136  H69 UNL     1      -1.929   0.365  -0.017  1.00  0.00           H  
HETATM  137  H70 UNL     1      -1.883  -1.287  -0.768  1.00  0.00           H  
HETATM  138  H71 UNL     1      -0.044  -2.850   2.042  1.00  0.00           H  
HETATM  139  H72 UNL     1      -1.469  -3.450   1.249  1.00  0.00           H  
HETATM  140  H73 UNL     1      -0.291  -2.776   0.191  1.00  0.00           H  
HETATM  141  H74 UNL     1      -4.955   0.636   0.735  1.00  0.00           H  
HETATM  142  H75 UNL     1      -5.357   1.879   2.568  1.00  0.00           H  
HETATM  143  H76 UNL     1      -4.900   0.599   3.702  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   67
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   21   66
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   78
CONECT   11   12
CONECT   12   13   15   79
CONECT   13   14   80   81
CONECT   14   82
CONECT   15   16   17   83
CONECT   16   84
CONECT   17   18   19   85
CONECT   18   86
CONECT   19   20   87
CONECT   20   88
CONECT   21   22   89   90
CONECT   22   23   91   92
CONECT   23   24   25   64
CONECT   24   93   94   95
CONECT   25   26   26   66
CONECT   26   27   96
CONECT   27   28   97   98
CONECT   28   29   64   99
CONECT   29   30   31   61
CONECT   30  100  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34   58  107
CONECT   34   35
CONECT   35   36   56  108
CONECT   36   37
CONECT   37   38   41  109
CONECT   38   39   39   40
CONECT   40  110
CONECT   41   42   43  111
CONECT   42  112
CONECT   43   44   56  113
CONECT   44   45
CONECT   45   46   54  114
CONECT   46   47
CONECT   47   48   50  115
CONECT   48   49  116  117
CONECT   49  118
CONECT   50   51   52  119
CONECT   51  120
CONECT   52   53   54  121
CONECT   53  122
CONECT   54   55  123
CONECT   55  124
CONECT   56   57  125
CONECT   57  126
CONECT   58   59   60   61
CONECT   59  127  128  129
CONECT   60  130  131  132
CONECT   61   62  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67  142  143
END
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SMILES for HMDB0031026 (Calenduloside H)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0031026 (Calenduloside H)

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Calendulaglycoside CHMDB
6-{[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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC48H76O19
Average Molecular Weight957.1056
Monoisotopic Molecular Weight956.49808025
IUPAC Name6-{[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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-{[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}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number26020-29-1
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
InChI KeyQZMAEZWZCGBZFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentDihydropyranones
Alternative Parents
Substituents
  • Dihydropyranone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point198 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.04ALOGPS
logP1.11ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.75 m³·mol⁻¹ChemAxon
Polarizability100.78 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-322.86230932474
DeepCCS[M+Na]+296.65430932474
AllCCS[M+H]+304.232859911
AllCCS[M+H-H2O]+304.432859911
AllCCS[M+NH4]+303.932859911
AllCCS[M+Na]+303.832859911
AllCCS[M-H]-255.832859911
AllCCS[M+Na-2H]-262.032859911
AllCCS[M+HCOO]-268.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 10V, Positive-QTOFsplash10-004r-0000305904-2bded0a32e27c87b06172015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 20V, Positive-QTOFsplash10-0lfr-0200509500-56a52043879426dc0f632015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 40V, Positive-QTOFsplash10-0a59-0300918211-6ef943e8ce10b0ae75f82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 10V, Negative-QTOFsplash10-05p7-0210113819-2c8fb55496c37428292e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 20V, Negative-QTOFsplash10-0171-2500328904-9b28d3b9930e76a2b9a82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 40V, Negative-QTOFsplash10-014j-8910518400-e95968ee65dc288ba5802015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 10V, Positive-QTOFsplash10-0a4i-0000112609-3b843065881177e8d7c62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 20V, Positive-QTOFsplash10-053j-0500904103-1f1741d46ec9f292542c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 40V, Positive-QTOFsplash10-0bta-6423109333-7567b62cc38f889d6eee2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 10V, Negative-QTOFsplash10-0a4l-0100000519-4cbfab3dfbd656ebd5d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 20V, Negative-QTOFsplash10-0a4l-6300010896-eb0dae6302a8f0b6ccc82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Calenduloside H 40V, Negative-QTOFsplash10-0aou-9100014530-42ae4a5822ad556d9ac32021-09-25Wishart 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 IDFDB003020
KNApSAcK IDC00041409
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13969096
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1824281
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215