Hmdb loader

Showing metabocard for Asiaticoside (HMDB0036656)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:49:11 UTC
Update Date2022-03-07 02:55:00 UTC
HMDB IDHMDB0036656
Secondary Accession Numbers
  • HMDB36656
Metabolite Identification
Common NameAsiaticoside
DescriptionAsiaticoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Asiaticoside.
Structure
Data?1563862904
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036656 (Asiaticoside)


  Mrv0541 02241219002D          

 67 74  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0036656 (Asiaticoside)

HMDB0036656
     RDKit          3D
Asiaticoside
145152  0  0  0  0  0  0  0  0999 V2000
   -1.4711    2.8171   -4.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.9476   -3.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.9184   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.0131   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.2540   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    0.5271   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.4493   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4554    1.0145    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.6402    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    2.5640    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    3.4923    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.9370    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    2.1071    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    2.7494    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8088    2.3401   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.9627   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4831   -1.2136    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -0.9045    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6486   -1.8616   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -3.1770    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.0816   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    1.2599   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    2.1337   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    3.1011   -5.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036656 (Asiaticoside)


  Mrv0541 02241219002D          

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M  END
> <DATABASE_ID>
HMDB0036656

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3

> <INCHI_KEY>
WYQVAPGDARQUBT-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.24208165126926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.5366987719999975

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201051911554664

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754330014941177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
232.54830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036656 (Asiaticoside)

HMDB0036656
     RDKit          3D
Asiaticoside
145152  0  0  0  0  0  0  0  0999 V2000
   -1.4711    2.8171   -4.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.9476   -3.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.9184   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.0131   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.2540   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    0.5271   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    1.4493   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    0.3001    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    1.0145    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.6402    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    2.5640    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    3.4923    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.9370    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    2.1071    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    2.7494    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624    1.7498   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    2.3401   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.9627   -2.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    1.0596    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -0.1934   -0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812   -0.3520   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4831   -1.2136    0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8532   -0.9045    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5722   -1.6470    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -1.2989   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3970   -2.3342   -0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -1.8159   -1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795   -2.0724   -2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2326   -0.8016   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    0.2858   -2.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    0.9575    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -0.1392    2.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.7950    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    0.3384    2.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.9399    3.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.7286    4.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.5536    3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.4254    4.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0818    2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -1.1041    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.7503   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.8370   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -1.9624   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.3286   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893   -0.8667   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -0.5374   -2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -1.2482   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -1.7641   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015   -1.2334   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2277   -2.2918   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7368   -0.0279   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6895    0.7420    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0348    0.3268   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4187    0.8483    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    2.0154    1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7667   -0.3207    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1047    0.2838    3.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8205   -1.2499    2.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2159   -2.3434    3.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7572   -1.0237    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765   -0.1959    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.7435    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.8616   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -3.1770    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.0816   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    1.2599   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    2.1337   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    3.1011   -5.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    2.1830   -5.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    3.6776   -4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6465   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.3692   -4.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    1.4719   -4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -0.9635   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.4532   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    1.7860    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    3.1840    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579    3.9941    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126    4.3172    2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    1.9163    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    1.0088   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    3.1033   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1860    1.5213   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    2.2831   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0736    1.7479    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    0.6487   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0078    0.1806    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4765   -1.1153    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1865   -2.6968    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6598   -1.6788    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -0.4429   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3135   -1.9949   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9931   -2.7485   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8217   -2.3749   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -1.3230   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -0.0822   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    1.8661    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -0.1573    3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -0.0413    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -0.6168    2.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.9538    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    2.5843    5.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.1381    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.1673    5.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.2511    2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.9679    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -2.3873   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -2.0060   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.9333    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -2.7020    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -3.9838   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -3.8844   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.1557   -2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.2590   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -2.0724   -3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7474   -0.6300   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084   -2.8723   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2164   -1.8593   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0579   -2.9310   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1295   -2.9919    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9365    0.6316   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3978   -0.4133   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7075    1.7965   -0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3852    0.7109   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0923    2.6500    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3014   -0.6685    3.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0496   -0.6928   -3.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0224    3.0658   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    2.5944   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.6356   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57128  1  0
 57129  1  0
 58130  1  0
 58131  1  0
 59132  1  0
 60133  1  0
 61134  1  0
 61135  1  0
 62136  1  0
 62137  1  0
 64138  1  0
 64139  1  0
 64140  1  0
 65141  1  0
 66142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
M  END
Download

PDB for HMDB0036656 (Asiaticoside)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.678  -0.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.668   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.656  -0.026   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.130  -1.473   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.667   3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.002   4.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.002   5.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.667   6.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.332   5.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   6.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   8.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.332   8.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.667   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.002   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.334   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.334   3.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.334   5.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.666  10.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.666   8.854   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.669   8.084   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.669   6.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.666   5.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.666   4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.001   3.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.332   4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.332   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.668   4.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.000   3.465   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.335   4.235   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.000   1.925   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.335   1.155   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.669   3.465   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.669   5.005   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.001   5.775   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.335   5.005   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.335   3.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.667   2.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.667   1.155   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.002   0.385   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.002  -1.155   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.667  -1.925   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.667  -3.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.335  -4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.335  -5.775   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.667   7.314   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.667   5.775   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.002   5.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.002   3.465   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.336   2.695   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.668  -1.155   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.336  -1.925   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.336  -3.465   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.668  -4.235   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.336   5.775   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.002  -4.235   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.002  -5.775   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.336  -6.545   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.668  -5.775   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.003  -6.545   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.335  -5.775   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.002  -8.854   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.336  -8.084   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.668  -8.854   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.003  -8.084   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.335  -8.854   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.668 -10.394   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -3.897   2.130   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   30                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   13   25   67                                             
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16    6   15   17   27                                             
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   11   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   10   21   23   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    5    9   24   26                                             
CONECT   26   25                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30    2   28   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   22   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   35   45   47                                                  
CONECT   47   46   48   54                                                  
CONECT   48   37   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   40   50   52                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52                                                            
CONECT   54   47                                                            
CONECT   55   42   52   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   57   61   63                                                  
CONECT   63   62   64   66                                                  
CONECT   64   59   63   65                                                  
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67    5                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
Download

3D PDB for HMDB0036656 (Asiaticoside)

COMPND    HMDB0036656
HETATM    1  C1  UNL     1      -1.471   2.817  -4.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.305   1.948  -3.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.254   0.918  -3.870  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.109   0.013  -2.742  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.061  -0.254  -1.803  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.860   0.527  -0.621  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.612   1.449  -0.271  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.212   0.300   0.228  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.455   1.015   1.388  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.718   1.640   1.287  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.827   2.564   2.319  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.960   3.492   2.112  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.173   2.937   2.030  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.530   2.107   1.022  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.535   2.749   0.218  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.162   1.750  -0.531  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.809   2.340  -1.772  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.797   2.963  -2.537  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.199   1.060   0.324  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.536  -0.193  -0.112  1.00  0.00           O  
HETATM   21  C14 UNL     1       8.881  -0.352  -0.362  1.00  0.00           C  
HETATM   22  O8  UNL     1       9.483  -1.214   0.569  1.00  0.00           O  
HETATM   23  C15 UNL     1      10.853  -0.905   0.573  1.00  0.00           C  
HETATM   24  C16 UNL     1      11.572  -1.647   1.670  1.00  0.00           C  
HETATM   25  C17 UNL     1      11.478  -1.299  -0.751  1.00  0.00           C  
HETATM   26  O9  UNL     1      12.397  -2.334  -0.613  1.00  0.00           O  
HETATM   27  C18 UNL     1      10.363  -1.816  -1.662  1.00  0.00           C  
HETATM   28  O10 UNL     1      10.879  -2.072  -2.916  1.00  0.00           O  
HETATM   29  C19 UNL     1       9.233  -0.802  -1.734  1.00  0.00           C  
HETATM   30  O11 UNL     1       9.608   0.286  -2.538  1.00  0.00           O  
HETATM   31  C20 UNL     1       6.591   0.957   1.715  1.00  0.00           C  
HETATM   32  O12 UNL     1       7.045  -0.139   2.407  1.00  0.00           O  
HETATM   33  C21 UNL     1       5.084   0.795   1.501  1.00  0.00           C  
HETATM   34  O13 UNL     1       4.506   0.338   2.678  1.00  0.00           O  
HETATM   35  C22 UNL     1       1.808   1.940   3.674  1.00  0.00           C  
HETATM   36  O14 UNL     1       1.065   2.729   4.580  1.00  0.00           O  
HETATM   37  C23 UNL     1       1.291   0.554   3.735  1.00  0.00           C  
HETATM   38  O15 UNL     1       0.483   0.425   4.906  1.00  0.00           O  
HETATM   39  C24 UNL     1       0.503   0.082   2.563  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.118  -1.104   2.085  1.00  0.00           O  
HETATM   41  C25 UNL     1      -1.061  -1.750  -1.408  1.00  0.00           C  
HETATM   42  C26 UNL     1      -2.157  -1.837  -0.364  1.00  0.00           C  
HETATM   43  C27 UNL     1      -3.461  -1.962  -1.135  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.381  -3.329  -1.802  1.00  0.00           C  
HETATM   45  C29 UNL     1      -3.489  -0.867  -2.108  1.00  0.00           C  
HETATM   46  C30 UNL     1      -4.647  -0.537  -2.661  1.00  0.00           C  
HETATM   47  C31 UNL     1      -5.908  -1.248  -2.322  1.00  0.00           C  
HETATM   48  C32 UNL     1      -5.955  -1.764  -0.924  1.00  0.00           C  
HETATM   49  C33 UNL     1      -7.102  -1.233  -0.093  1.00  0.00           C  
HETATM   50  C34 UNL     1      -8.228  -2.292  -0.091  1.00  0.00           C  
HETATM   51  C35 UNL     1      -7.737  -0.028  -0.750  1.00  0.00           C  
HETATM   52  C36 UNL     1      -8.689   0.742   0.087  1.00  0.00           C  
HETATM   53  O17 UNL     1     -10.035   0.327  -0.080  1.00  0.00           O  
HETATM   54  C37 UNL     1      -8.419   0.848   1.525  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.654   2.015   1.759  1.00  0.00           O  
HETATM   56  C38 UNL     1      -7.767  -0.321   2.177  1.00  0.00           C  
HETATM   57  C39 UNL     1      -7.105   0.284   3.431  1.00  0.00           C  
HETATM   58  C40 UNL     1      -8.821  -1.250   2.781  1.00  0.00           C  
HETATM   59  O19 UNL     1      -8.216  -2.343   3.397  1.00  0.00           O  
HETATM   60  C41 UNL     1      -6.757  -1.024   1.349  1.00  0.00           C  
HETATM   61  C42 UNL     1      -5.477  -0.196   1.502  1.00  0.00           C  
HETATM   62  C43 UNL     1      -4.336  -0.744   0.745  1.00  0.00           C  
HETATM   63  C44 UNL     1      -4.649  -1.862  -0.213  1.00  0.00           C  
HETATM   64  C45 UNL     1      -4.620  -3.177   0.622  1.00  0.00           C  
HETATM   65  C46 UNL     1      -2.304  -0.082  -2.588  1.00  0.00           C  
HETATM   66  C47 UNL     1      -2.617   1.260  -3.120  1.00  0.00           C  
HETATM   67  C48 UNL     1      -3.537   2.134  -2.362  1.00  0.00           C  
HETATM   68  H1  UNL     1      -0.459   3.101  -5.077  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.021   2.183  -5.480  1.00  0.00           H  
HETATM   70  H3  UNL     1      -2.117   3.678  -4.515  1.00  0.00           H  
HETATM   71  H4  UNL     1      -0.961   2.647  -2.705  1.00  0.00           H  
HETATM   72  H5  UNL     1      -0.648   0.369  -4.739  1.00  0.00           H  
HETATM   73  H6  UNL     1       0.645   1.472  -4.197  1.00  0.00           H  
HETATM   74  H7  UNL     1       0.444  -0.964  -3.129  1.00  0.00           H  
HETATM   75  H8  UNL     1       0.971   0.453  -2.189  1.00  0.00           H  
HETATM   76  H9  UNL     1      -0.328   1.786   1.580  1.00  0.00           H  
HETATM   77  H10 UNL     1       0.847   3.184   2.271  1.00  0.00           H  
HETATM   78  H11 UNL     1       2.758   3.994   1.101  1.00  0.00           H  
HETATM   79  H12 UNL     1       2.913   4.317   2.890  1.00  0.00           H  
HETATM   80  H13 UNL     1       3.703   1.916   0.313  1.00  0.00           H  
HETATM   81  H14 UNL     1       5.422   1.009  -0.870  1.00  0.00           H  
HETATM   82  H15 UNL     1       7.558   3.103  -1.527  1.00  0.00           H  
HETATM   83  H16 UNL     1       7.186   1.521  -2.402  1.00  0.00           H  
HETATM   84  H17 UNL     1       5.292   2.283  -3.060  1.00  0.00           H  
HETATM   85  H18 UNL     1       8.074   1.748   0.404  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.369   0.649  -0.174  1.00  0.00           H  
HETATM   87  H20 UNL     1      11.008   0.181   0.733  1.00  0.00           H  
HETATM   88  H21 UNL     1      11.476  -1.115   2.660  1.00  0.00           H  
HETATM   89  H22 UNL     1      11.187  -2.697   1.789  1.00  0.00           H  
HETATM   90  H23 UNL     1      12.660  -1.679   1.455  1.00  0.00           H  
HETATM   91  H24 UNL     1      11.978  -0.443  -1.261  1.00  0.00           H  
HETATM   92  H25 UNL     1      13.314  -1.995  -0.446  1.00  0.00           H  
HETATM   93  H26 UNL     1       9.993  -2.748  -1.194  1.00  0.00           H  
HETATM   94  H27 UNL     1      11.822  -2.375  -2.899  1.00  0.00           H  
HETATM   95  H28 UNL     1       8.400  -1.323  -2.272  1.00  0.00           H  
HETATM   96  H29 UNL     1      10.147  -0.082  -3.284  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.840   1.866   2.263  1.00  0.00           H  
HETATM   98  H31 UNL     1       6.629  -0.157   3.295  1.00  0.00           H  
HETATM   99  H32 UNL     1       4.966  -0.041   0.770  1.00  0.00           H  
HETATM  100  H33 UNL     1       4.713  -0.617   2.775  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.851   1.954   4.108  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.369   2.584   5.518  1.00  0.00           H  
HETATM  103  H36 UNL     1       2.161  -0.138   3.954  1.00  0.00           H  
HETATM  104  H37 UNL     1       1.023   0.167   5.688  1.00  0.00           H  
HETATM  105  H38 UNL     1      -0.516  -0.251   2.873  1.00  0.00           H  
HETATM  106  H39 UNL     1       1.553  -0.968   1.207  1.00  0.00           H  
HETATM  107  H40 UNL     1      -1.247  -2.387  -2.279  1.00  0.00           H  
HETATM  108  H41 UNL     1      -0.070  -2.006  -0.983  1.00  0.00           H  
HETATM  109  H42 UNL     1      -2.088  -0.933   0.251  1.00  0.00           H  
HETATM  110  H43 UNL     1      -1.943  -2.702   0.265  1.00  0.00           H  
HETATM  111  H44 UNL     1      -2.603  -3.984  -1.360  1.00  0.00           H  
HETATM  112  H45 UNL     1      -4.325  -3.884  -1.745  1.00  0.00           H  
HETATM  113  H46 UNL     1      -3.049  -3.156  -2.858  1.00  0.00           H  
HETATM  114  H47 UNL     1      -4.736   0.259  -3.392  1.00  0.00           H  
HETATM  115  H48 UNL     1      -5.940  -2.072  -3.114  1.00  0.00           H  
HETATM  116  H49 UNL     1      -6.747  -0.630  -2.642  1.00  0.00           H  
HETATM  117  H50 UNL     1      -6.208  -2.872  -1.093  1.00  0.00           H  
HETATM  118  H51 UNL     1      -9.216  -1.859  -0.234  1.00  0.00           H  
HETATM  119  H52 UNL     1      -8.058  -2.931  -1.013  1.00  0.00           H  
HETATM  120  H53 UNL     1      -8.129  -2.992   0.743  1.00  0.00           H  
HETATM  121  H54 UNL     1      -6.936   0.632  -1.071  1.00  0.00           H  
HETATM  122  H55 UNL     1      -8.398  -0.413  -1.586  1.00  0.00           H  
HETATM  123  H56 UNL     1      -8.707   1.797  -0.331  1.00  0.00           H  
HETATM  124  H57 UNL     1     -10.385   0.711  -0.941  1.00  0.00           H  
HETATM  125  H58 UNL     1      -9.387   1.030   2.076  1.00  0.00           H  
HETATM  126  H59 UNL     1      -8.092   2.650   2.350  1.00  0.00           H  
HETATM  127  H60 UNL     1      -7.995   0.632   4.042  1.00  0.00           H  
HETATM  128  H61 UNL     1      -6.568   1.213   3.212  1.00  0.00           H  
HETATM  129  H62 UNL     1      -6.614  -0.453   4.056  1.00  0.00           H  
HETATM  130  H63 UNL     1      -9.301  -0.668   3.600  1.00  0.00           H  
HETATM  131  H64 UNL     1      -9.622  -1.513   2.096  1.00  0.00           H  
HETATM  132  H65 UNL     1      -8.915  -3.054   3.469  1.00  0.00           H  
HETATM  133  H66 UNL     1      -6.583  -2.013   1.818  1.00  0.00           H  
HETATM  134  H67 UNL     1      -5.706   0.857   1.218  1.00  0.00           H  
HETATM  135  H68 UNL     1      -5.254  -0.179   2.590  1.00  0.00           H  
HETATM  136  H69 UNL     1      -3.614  -1.188   1.497  1.00  0.00           H  
HETATM  137  H70 UNL     1      -3.865   0.059   0.160  1.00  0.00           H  
HETATM  138  H71 UNL     1      -5.596  -3.715   0.459  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.399  -2.980   1.669  1.00  0.00           H  
HETATM  140  H73 UNL     1      -3.851  -3.875   0.239  1.00  0.00           H  
HETATM  141  H74 UNL     1      -2.050  -0.693  -3.536  1.00  0.00           H  
HETATM  142  H75 UNL     1      -3.108   1.117  -4.137  1.00  0.00           H  
HETATM  143  H76 UNL     1      -3.022   3.066  -1.970  1.00  0.00           H  
HETATM  144  H77 UNL     1      -4.353   2.594  -3.004  1.00  0.00           H  
HETATM  145  H78 UNL     1      -4.109   1.636  -1.561  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   66   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   41   65
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   39   76
CONECT   10   11
CONECT   11   12   35   77
CONECT   12   13   78   79
CONECT   13   14
CONECT   14   15   33   80
CONECT   15   16
CONECT   16   17   19   81
CONECT   17   18   82   83
CONECT   18   84
CONECT   19   20   31   85
CONECT   20   21
CONECT   21   22   29   86
CONECT   22   23
CONECT   23   24   25   87
CONECT   24   88   89   90
CONECT   25   26   27   91
CONECT   26   92
CONECT   27   28   29   93
CONECT   28   94
CONECT   29   30   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99
CONECT   34  100
CONECT   35   36   37  101
CONECT   36  102
CONECT   37   38   39  103
CONECT   38  104
CONECT   39   40  105
CONECT   40  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44   45   63
CONECT   44  111  112  113
CONECT   45   46   46   65
CONECT   46   47  114
CONECT   47   48  115  116
CONECT   48   49   63  117
CONECT   49   50   51   60
CONECT   50  118  119  120
CONECT   51   52  121  122
CONECT   52   53   54  123
CONECT   53  124
CONECT   54   55   56  125
CONECT   55  126
CONECT   56   57   58   60
CONECT   57  127  128  129
CONECT   58   59  130  131
CONECT   59  132
CONECT   60   61  133
CONECT   61   62  134  135
CONECT   62   63  136  137
CONECT   63   64
CONECT   64  138  139  140
CONECT   65   66  141
CONECT   66   67  142
CONECT   67  143  144  145
END
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SMILES for HMDB0036656 (Asiaticoside)

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0036656 (Asiaticoside)

InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AsiaticosidHMDB
BlastoestimulinaHMDB
BlastostimulinaHMDB
CentelaseHMDB, MeSH
DermatologicoHMDB
EmdecassolHMDB
FK 1080HMDB
MadecassolHMDB, MeSH
MarticassolHMDB
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
AsiaticosideMeSH
Chemical FormulaC48H78O19
Average Molecular Weight959.1215
Monoisotopic Molecular Weight958.513730314
IUPAC Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CAS Registry Number16830-15-2
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
InChI KeyWYQVAPGDARQUBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point235 - 238 °CNot Available
Boiling Point1000.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.089 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.8 g/LALOGPS
logP0.73ALOGPS
logP-0.54ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area315.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity232.55 m³·mol⁻¹ChemAxon
Polarizability102.24 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-327.23430932474
DeepCCS[M+Na]+301.29230932474
AllCCS[M+H]+297.932859911
AllCCS[M+H-H2O]+298.332859911
AllCCS[M+NH4]+297.532859911
AllCCS[M+Na]+297.432859911
AllCCS[M-H]-270.132859911
AllCCS[M+Na-2H]-276.332859911
AllCCS[M+HCOO]-283.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-000i-1413900000-cc2ea0fd2de9ffa078332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-000i-1961400000-7cee33695712294ac7742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0udi-0111900000-16cabbfc20c02c08d5552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0000001109-e01d354888a28a7a88202021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0232903205-661ab8626faca25d96ed2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0123902206-f7e85ebeb0f76fde0b1f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0f79-2972300000-d2d334efe06c3910aa602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0330210009-326f47f00c1f79b345722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0f79-1920620000-e0e019038448d7a11cb82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0000001109-b593699a0f8b830d20902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0000101109-4bcdd1e6541bbf653d1d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0309-0411900000-d4a6b092c20a0f6daec02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-1000000009-8b4f1bc4a30c1b85d3602021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0123902206-551bcf6d8f6f437fabd82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0udi-0111900000-6c6e685764dc08b8c2282021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0111800009-08bc2adcba0d5df1e7502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0udi-0112900000-ed4b9963225224752a072021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-014i-0410900001-ed585d9a7ba45133268a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Asiaticoside 6V, Positive-QTOFsplash10-0a4i-0123902206-6d35b1b96b3990ef11872021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 10V, Positive-QTOFsplash10-00du-0001900204-b93638aa388a5548919e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 20V, Positive-QTOFsplash10-0fka-0100902401-bef869354c1d59f6323e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 40V, Positive-QTOFsplash10-009e-1405900311-27485f711ceba65882082015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 10V, Negative-QTOFsplash10-05n0-1011901116-9a4644a85a2d38a4b9242015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 20V, Negative-QTOFsplash10-00kr-3513900314-58ccd8c851b2cb4f3be72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Asiaticoside 40V, Negative-QTOFsplash10-01p9-6841910110-e80f2530d3e5156799cf2015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB015582
KNApSAcK IDC00032742
Chemspider ID97164
KEGG Compound IDC15428
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound108062
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1364381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kimura Y, Sumiyoshi M, Samukawa K, Satake N, Sakanaka M: Facilitating action of asiaticoside at low doses on burn wound repair and its mechanism. Eur J Pharmacol. 2008 Apr 28;584(2-3):415-23. doi: 10.1016/j.ejphar.2008.02.036. Epub 2008 Feb 21. [PubMed:18353310 ]
  2. Liang X, Yan Ni Huang, Si Wei Chen, Wen Juan Wang, Xu N, Cui S, Liu XH, Zhang H, Yue Nan Liu, Liu S, Yang M, Dong Y: Antidepressant-like effect of asiaticoside in mice. Pharmacol Biochem Behav. 2008 May;89(3):444-9. doi: 10.1016/j.pbb.2008.01.020. Epub 2008 Feb 5. [PubMed:18325568 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.