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Showing metabocard for Kudinoside A (HMDB0253832)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:42:20 UTC
Update Date2021-09-26 23:07:18 UTC
HMDB IDHMDB0253832
Secondary Accession NumbersNone
Metabolite Identification
Common NameKudinoside A
Description16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Kudinoside a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kudinoside A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253832 (Kudinoside A)


  Mrv1533004151517392D          

 65 73  0  0  0  0            999 V2000
   12.9967    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5592    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7348    1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2973    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5763    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2639    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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  2 64  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0253832 (Kudinoside A)

HMDB0253832
     RDKit          3D
Kudinoside A
139147  0  0  0  0  0  0  0  0999 V2000
   -5.6205    3.1156   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    2.0361   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6105    0.9744   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.5925   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    1.5224   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    1.1260    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    1.6554    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    1.2978    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.7643    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.8855    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.5115   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.2050    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.5139    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.8759    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -2.0641   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.4448   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -1.3816   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.3304   -2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.0643   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.9731   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.8542   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.7126   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -0.5473   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.7337   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.0888   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1880   -1.7323   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -2.5019   -2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.4380   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.2676   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6697   -1.2222    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -2.1602    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -3.4524    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4993   -0.0492    3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5085   -0.1920    5.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    1.2326    3.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629    2.3063    3.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    0.1435   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -1.1855   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.0598   -3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210   -0.8153   -3.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    1.4338   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    2.2551   -4.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    3.4460   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    4.0285   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    2.9123   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    2.4841   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -0.3268   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.0390    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    1.3785    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.6556    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    2.1783    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    2.8038    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.3857   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5621    0.2162    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.0710    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.3348    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.9273   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0253832 (Kudinoside A)


  Mrv1533004151517392D          

 65 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0253832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4=C6C(C)(O)C7(C)CCC6(CCC54C)C(=O)O7)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-20-28(51)30(53)32(55)37(60-20)64-35-34(63-38-33(56)31(54)29(52)23(18-48)61-38)22(50)19-59-39(35)62-26-10-11-42(4)24(41(26,2)3)9-12-43(5)25(42)17-21(49)27-36-46(8,58)45(7)14-16-47(36,40(57)65-45)15-13-44(27,43)6/h20-26,28-35,37-39,48-56,58H,9-19H2,1-8H3

> <INCHI_KEY>
MOVNHXBNDSZSGK-UHFFFAOYSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.78378126275135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.017946084333334944

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.368187023097661

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.881597822926475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533745949652732

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
224.24460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253832 (Kudinoside A)

HMDB0253832
     RDKit          3D
Kudinoside A
139147  0  0  0  0  0  0  0  0999 V2000
   -5.6205    3.1156   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    2.0361   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6105    0.9744   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.5925   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    1.5224   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    1.1260    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    1.6554    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    1.2978    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    0.7643    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.8855    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    1.5115   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.2050    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.5139    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.8759    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -2.0641   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.4448   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120   -1.3816   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.3304   -2.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.0643   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    0.9731   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.8542   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    1.7126   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -0.5473   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.7337   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -2.0888   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345   -2.4965   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385   -1.2039   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -0.2894   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.7336   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522   -1.0176    0.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -1.7755    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -2.1652    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    0.3849   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    0.9971    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    1.3877   -1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -3.1145    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -2.6668    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -1.7323   -1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -2.5019   -2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.4380   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.2676   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.5629    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    3.0704    1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    3.3864    2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648    2.3766    2.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    3.1013    3.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510    1.8597    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.8490    2.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    1.0282    2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7951    0.0609    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697   -1.2222    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -2.1602    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -3.4524    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7516   -1.2538    3.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -1.3716    4.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4993   -0.0492    3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5085   -0.1920    5.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718    1.2326    3.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629    2.3063    3.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    0.1435   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -1.1855   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.0598   -3.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210   -0.8153   -3.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    1.4338   -3.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941    2.2551   -4.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    3.4460   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9928    4.0285   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    2.9123   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    2.4841   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -0.3268   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.0390    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    1.3785    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.6556    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    2.1783    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    2.8038    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    2.3857   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5377   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    1.5780    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    0.2162    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.0710    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.3348    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -1.9273   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979   -2.9533   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -2.4622    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -3.4389   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.2889   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.0918   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.5839   -2.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.1793    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    2.0061   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.8922   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    1.2548   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    2.5488   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8035   -3.0322   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887   -3.1813   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5078   -1.4600   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745   -0.8320   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5134    0.3408   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3566    1.6763   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    0.9702    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    2.1288    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017    0.7680    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729    0.5994    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    1.1767   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0428   -3.4558    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805   -4.0245   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -2.2456    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -3.5827   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -3.0036   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -1.8517   -3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -3.3614   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    0.7872   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -0.8991   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.3445   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.5248   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.6411    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -1.2424    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    3.2675    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    4.4019    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    1.5775    3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    3.4693    4.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    2.6503    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3259    1.9948    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808   -1.6090    1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7077   -1.7205    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6582   -2.2500    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3479    1.3074   -4.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475    3.1898   -4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0253832 (Kudinoside A)

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      24.261   4.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.444   3.175   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.905   3.230   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      21.088   1.924   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.549   1.978   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.733   0.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.194   0.727   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.471   2.087   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.932   2.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.116   0.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.576   0.890   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.854   2.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.037   0.945   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.671   3.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.948   4.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.409   4.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.593   3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.870   5.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.315   2.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.498   0.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.959   1.053   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.143  -0.252   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.237   2.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.650   2.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.087   0.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.609   0.417   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.134  -0.891   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.372   0.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.777  -1.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.123   1.372   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.724   2.664   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.678   3.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.690   4.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.232   5.098   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.054   3.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.390   5.222   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.920   3.403   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.892   4.549   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.443   1.747   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.210   3.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.318   5.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.544   4.271   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.377  -0.579   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.099  -1.939   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.638  -1.993   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.361  -3.353   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.455  -0.687   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.994  -0.742   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.717  -2.102   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      20.900  -3.407   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      21.622  -4.767   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.806  -6.073   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.267  -6.019   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      23.161  -4.822   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      23.884  -6.182   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.978  -3.516   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      25.517  -3.571   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      23.256  -2.156   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      24.072  -0.850   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      21.811   0.564   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.918  -0.972   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      23.350   0.510   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      24.734  -0.166   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.166   1.815   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      25.705   1.761   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   35                                             
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   39                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   24   33   37                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   17   23   36                                             
CONECT   36   35                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   28                                                       
CONECT   40   14    9   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    7   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    6   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   49   59                                                  
CONECT   59   58                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END
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3D PDB for HMDB0253832 (Kudinoside A)

COMPND    HMDB0253832
HETATM    1  C1  UNL     1      -5.621   3.116  -1.984  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.607   2.036  -2.289  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.611   0.974  -1.364  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.254   0.592  -1.182  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.575   1.522  -0.450  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.118   1.126   0.791  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.752   1.655   0.987  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.819   1.298   0.026  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.652   0.764   0.614  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.379   1.886   0.506  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.547   1.511  -0.383  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.185   0.205   0.095  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.434   0.514   1.611  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.167  -0.876   0.074  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.448  -2.064  -0.801  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.920  -2.445  -0.525  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.712  -1.382  -1.209  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.327  -1.330  -2.653  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.507  -0.064  -0.493  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.111   0.973  -1.372  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.643   0.854  -1.235  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.910   1.713  -0.141  1.00  0.00           O  
HETATM   23  C19 UNL     1       6.066  -0.547  -0.953  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.300  -0.734  -0.540  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.891  -2.089  -0.206  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.934  -2.496  -1.231  1.00  0.00           C  
HETATM   27  C23 UNL     1       9.538  -1.204  -1.745  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.669  -0.289  -0.566  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.750   0.734  -0.701  1.00  0.00           C  
HETATM   30  O5  UNL     1       9.852  -1.018   0.671  1.00  0.00           O  
HETATM   31  C26 UNL     1       8.746  -1.776   1.008  1.00  0.00           C  
HETATM   32  O6  UNL     1       8.460  -2.165   2.140  1.00  0.00           O  
HETATM   33  C27 UNL     1       8.294   0.385  -0.369  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.319   0.997   0.983  1.00  0.00           C  
HETATM   35  O7  UNL     1       8.141   1.388  -1.327  1.00  0.00           O  
HETATM   36  C29 UNL     1       6.873  -3.115   0.100  1.00  0.00           C  
HETATM   37  C30 UNL     1       5.455  -2.667   0.030  1.00  0.00           C  
HETATM   38  C31 UNL     1       5.188  -1.732  -1.133  1.00  0.00           C  
HETATM   39  C32 UNL     1       5.529  -2.502  -2.390  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.255  -0.438  -0.163  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.620  -0.268  -1.616  1.00  0.00           C  
HETATM   42  C35 UNL     1      -1.169  -1.563   0.344  1.00  0.00           C  
HETATM   43  O8  UNL     1      -2.836   3.070   1.041  1.00  0.00           O  
HETATM   44  C36 UNL     1      -3.163   3.386   2.361  1.00  0.00           C  
HETATM   45  C37 UNL     1      -4.165   2.377   2.898  1.00  0.00           C  
HETATM   46  O9  UNL     1      -4.976   3.101   3.791  1.00  0.00           O  
HETATM   47  C38 UNL     1      -5.051   1.860   1.795  1.00  0.00           C  
HETATM   48  O10 UNL     1      -5.845   0.849   2.371  1.00  0.00           O  
HETATM   49  C39 UNL     1      -7.191   1.028   2.230  1.00  0.00           C  
HETATM   50  O11 UNL     1      -7.795   0.061   1.431  1.00  0.00           O  
HETATM   51  C40 UNL     1      -7.670  -1.222   1.948  1.00  0.00           C  
HETATM   52  C41 UNL     1      -8.708  -2.160   1.372  1.00  0.00           C  
HETATM   53  O12 UNL     1      -8.584  -3.452   1.878  1.00  0.00           O  
HETATM   54  C42 UNL     1      -7.752  -1.254   3.445  1.00  0.00           C  
HETATM   55  O13 UNL     1      -6.493  -1.372   4.053  1.00  0.00           O  
HETATM   56  C43 UNL     1      -8.499  -0.049   3.990  1.00  0.00           C  
HETATM   57  O14 UNL     1      -8.509  -0.192   5.380  1.00  0.00           O  
HETATM   58  C44 UNL     1      -7.872   1.233   3.548  1.00  0.00           C  
HETATM   59  O15 UNL     1      -8.763   2.306   3.533  1.00  0.00           O  
HETATM   60  C45 UNL     1      -4.645   0.143  -2.462  1.00  0.00           C  
HETATM   61  O16 UNL     1      -4.191  -1.185  -2.318  1.00  0.00           O  
HETATM   62  C46 UNL     1      -5.752   0.060  -3.513  1.00  0.00           C  
HETATM   63  O17 UNL     1      -6.721  -0.815  -3.027  1.00  0.00           O  
HETATM   64  C47 UNL     1      -6.366   1.434  -3.670  1.00  0.00           C  
HETATM   65  O18 UNL     1      -5.594   2.255  -4.481  1.00  0.00           O  
HETATM   66  H1  UNL     1      -5.709   3.446  -0.927  1.00  0.00           H  
HETATM   67  H2  UNL     1      -5.993   4.028  -2.562  1.00  0.00           H  
HETATM   68  H3  UNL     1      -4.579   2.912  -2.289  1.00  0.00           H  
HETATM   69  H4  UNL     1      -7.620   2.484  -2.254  1.00  0.00           H  
HETATM   70  H5  UNL     1      -5.313  -0.327  -0.516  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.225   0.039   0.968  1.00  0.00           H  
HETATM   72  H7  UNL     1      -2.321   1.378   1.978  1.00  0.00           H  
HETATM   73  H8  UNL     1      -0.844   0.656   1.676  1.00  0.00           H  
HETATM   74  H9  UNL     1       0.732   2.178   1.530  1.00  0.00           H  
HETATM   75  H10 UNL     1      -0.091   2.804   0.104  1.00  0.00           H  
HETATM   76  H11 UNL     1       2.258   2.386  -0.227  1.00  0.00           H  
HETATM   77  H12 UNL     1       1.237   1.538  -1.403  1.00  0.00           H  
HETATM   78  H13 UNL     1       2.692   1.578   1.744  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.562   0.216   2.214  1.00  0.00           H  
HETATM   80  H15 UNL     1       3.298  -0.071   1.976  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.188  -1.335   1.127  1.00  0.00           H  
HETATM   82  H17 UNL     1       1.270  -1.927  -1.862  1.00  0.00           H  
HETATM   83  H18 UNL     1       0.898  -2.953  -0.386  1.00  0.00           H  
HETATM   84  H19 UNL     1       3.004  -2.462   0.578  1.00  0.00           H  
HETATM   85  H20 UNL     1       3.043  -3.439  -1.001  1.00  0.00           H  
HETATM   86  H21 UNL     1       2.856  -2.289  -3.027  1.00  0.00           H  
HETATM   87  H22 UNL     1       4.157  -1.092  -3.350  1.00  0.00           H  
HETATM   88  H23 UNL     1       2.533  -0.584  -2.879  1.00  0.00           H  
HETATM   89  H24 UNL     1       4.242  -0.179   0.377  1.00  0.00           H  
HETATM   90  H25 UNL     1       3.875   2.006  -1.086  1.00  0.00           H  
HETATM   91  H26 UNL     1       3.823   0.892  -2.437  1.00  0.00           H  
HETATM   92  H27 UNL     1       6.018   1.255  -2.192  1.00  0.00           H  
HETATM   93  H28 UNL     1       5.392   2.549  -0.303  1.00  0.00           H  
HETATM   94  H29 UNL     1       9.804  -3.032  -0.736  1.00  0.00           H  
HETATM   95  H30 UNL     1       8.589  -3.181  -1.995  1.00  0.00           H  
HETATM   96  H31 UNL     1      10.508  -1.460  -2.218  1.00  0.00           H  
HETATM   97  H32 UNL     1       8.875  -0.832  -2.539  1.00  0.00           H  
HETATM   98  H33 UNL     1      11.513   0.341  -1.402  1.00  0.00           H  
HETATM   99  H34 UNL     1      10.357   1.676  -1.152  1.00  0.00           H  
HETATM  100  H35 UNL     1      11.222   0.970   0.299  1.00  0.00           H  
HETATM  101  H36 UNL     1       8.344   2.129   0.973  1.00  0.00           H  
HETATM  102  H37 UNL     1       9.302   0.768   1.503  1.00  0.00           H  
HETATM  103  H38 UNL     1       7.573   0.599   1.707  1.00  0.00           H  
HETATM  104  H39 UNL     1       8.605   1.177  -2.179  1.00  0.00           H  
HETATM  105  H40 UNL     1       7.043  -3.456   1.167  1.00  0.00           H  
HETATM  106  H41 UNL     1       7.080  -4.025  -0.497  1.00  0.00           H  
HETATM  107  H42 UNL     1       5.107  -2.246   0.987  1.00  0.00           H  
HETATM  108  H43 UNL     1       4.857  -3.583  -0.155  1.00  0.00           H  
HETATM  109  H44 UNL     1       4.673  -3.004  -2.867  1.00  0.00           H  
HETATM  110  H45 UNL     1       6.086  -1.852  -3.117  1.00  0.00           H  
HETATM  111  H46 UNL     1       6.234  -3.361  -2.190  1.00  0.00           H  
HETATM  112  H47 UNL     1      -1.020   0.787  -1.730  1.00  0.00           H  
HETATM  113  H48 UNL     1      -1.486  -0.899  -1.936  1.00  0.00           H  
HETATM  114  H49 UNL     1       0.197  -0.344  -2.327  1.00  0.00           H  
HETATM  115  H50 UNL     1      -0.986  -2.525  -0.118  1.00  0.00           H  
HETATM  116  H51 UNL     1      -0.966  -1.641   1.430  1.00  0.00           H  
HETATM  117  H52 UNL     1      -2.237  -1.242   0.274  1.00  0.00           H  
HETATM  118  H53 UNL     1      -2.245   3.267   2.964  1.00  0.00           H  
HETATM  119  H54 UNL     1      -3.535   4.402   2.481  1.00  0.00           H  
HETATM  120  H55 UNL     1      -3.703   1.578   3.487  1.00  0.00           H  
HETATM  121  H56 UNL     1      -4.361   3.469   4.474  1.00  0.00           H  
HETATM  122  H57 UNL     1      -5.624   2.650   1.317  1.00  0.00           H  
HETATM  123  H58 UNL     1      -7.326   1.995   1.660  1.00  0.00           H  
HETATM  124  H59 UNL     1      -6.681  -1.609   1.645  1.00  0.00           H  
HETATM  125  H60 UNL     1      -9.708  -1.721   1.613  1.00  0.00           H  
HETATM  126  H61 UNL     1      -8.658  -2.250   0.270  1.00  0.00           H  
HETATM  127  H62 UNL     1      -7.959  -3.981   1.297  1.00  0.00           H  
HETATM  128  H63 UNL     1      -8.328  -2.152   3.741  1.00  0.00           H  
HETATM  129  H64 UNL     1      -5.825  -1.781   3.442  1.00  0.00           H  
HETATM  130  H65 UNL     1      -9.553  -0.073   3.656  1.00  0.00           H  
HETATM  131  H66 UNL     1      -7.671  -0.596   5.723  1.00  0.00           H  
HETATM  132  H67 UNL     1      -7.101   1.505   4.301  1.00  0.00           H  
HETATM  133  H68 UNL     1      -9.639   1.926   3.253  1.00  0.00           H  
HETATM  134  H69 UNL     1      -3.834   0.769  -2.870  1.00  0.00           H  
HETATM  135  H70 UNL     1      -4.781  -1.601  -1.641  1.00  0.00           H  
HETATM  136  H71 UNL     1      -5.315  -0.304  -4.474  1.00  0.00           H  
HETATM  137  H72 UNL     1      -7.618  -0.384  -2.970  1.00  0.00           H  
HETATM  138  H73 UNL     1      -7.348   1.307  -4.169  1.00  0.00           H  
HETATM  139  H74 UNL     1      -5.948   3.190  -4.501  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   60   70
CONECT    5    6
CONECT    6    7   47   71
CONECT    7    8   43   72
CONECT    8    9
CONECT    9   10   40   73
CONECT   10   11   74   75
CONECT   11   12   76   77
CONECT   12   13   14   19
CONECT   13   78   79   80
CONECT   14   15   40   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   19   38
CONECT   18   86   87   88
CONECT   19   20   89
CONECT   20   21   90   91
CONECT   21   22   23   92
CONECT   22   93
CONECT   23   24   24   38
CONECT   24   25   33
CONECT   25   26   31   36
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   30   33
CONECT   29   98   99  100
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   35
CONECT   34  101  102  103
CONECT   35  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39
CONECT   39  109  110  111
CONECT   40   41   42
CONECT   41  112  113  114
CONECT   42  115  116  117
CONECT   43   44
CONECT   44   45  118  119
CONECT   45   46   47  120
CONECT   46  121
CONECT   47   48  122
CONECT   48   49
CONECT   49   50   58  123
CONECT   50   51
CONECT   51   52   54  124
CONECT   52   53  125  126
CONECT   53  127
CONECT   54   55   56  128
CONECT   55  129
CONECT   56   57   58  130
CONECT   57  131
CONECT   58   59  132
CONECT   59  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63   64  136
CONECT   63  137
CONECT   64   65  138
CONECT   65  139
END
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SMILES for HMDB0253832 (Kudinoside A)

CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4=C6C(C)(O)C7(C)CCC6(CCC54C)C(=O)O7)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0253832 (Kudinoside A)

InChI=1S/C47H74O18/c1-20-28(51)30(53)32(55)37(60-20)64-35-34(63-38-33(56)31(54)29(52)23(18-48)61-38)22(50)19-59-39(35)62-26-10-11-42(4)24(41(26,2)3)9-12-43(5)25(42)17-21(49)27-36-46(8,58)45(7)14-16-47(36,40(57)65-45)15-13-44(27,43)6/h20-26,28-35,37-39,48-56,58H,9-19H2,1-8H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC47H74O18
Average Molecular Weight927.091
Monoisotopic Molecular Weight926.487515543
IUPAC Name16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one
Traditional Name16,19-dihydroxy-10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracos-17-en-22-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC(O)C4=C6C(C)(O)C7(C)CCC6(CCC54C)C(=O)O7)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H74O18/c1-20-28(51)30(53)32(55)37(60-20)64-35-34(63-38-33(56)31(54)29(52)23(18-48)61-38)22(50)19-59-39(35)62-26-10-11-42(4)24(41(26,2)3)9-12-43(5)25(42)17-21(49)27-36-46(8,58)45(7)14-16-47(36,40(57)65-45)15-13-44(27,43)6/h20-26,28-35,37-39,48-56,58H,9-19H2,1-8H3
InChI KeyMOVNHXBNDSZSGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNot Available
Direct ParentNaphthopyrans
Alternative Parents
Substituents
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Delta valerolactone
  • Delta_valerolactone
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP0.68ALOGPS
logP0.018ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area283.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity224.24 m³·mol⁻¹ChemAxon
Polarizability97.78 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+292.53930932474
DeepCCS[M-H]-290.64430932474
DeepCCS[M-2H]-324.46230932474
DeepCCS[M+Na]+298.41430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 10V, Positive-QTOFsplash10-016s-0000100906-0efefc43f1e0b4bcd08b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 20V, Positive-QTOFsplash10-014i-0491713506-3c760363f43c44c1f5532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 40V, Positive-QTOFsplash10-00xr-9211600031-283930e6a32d2ca98a862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 10V, Negative-QTOFsplash10-004i-0100100129-df75f6f233107bf84c152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 20V, Negative-QTOFsplash10-02di-4200100493-437ab17d7709d8224c212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudinoside A 40V, Negative-QTOFsplash10-0gb9-2000029100-117e951f89000c2b1b7d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75282085
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]