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Showing metabocard for Melilotoside A (HMDB0041464)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:09:04 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041464
Secondary Accession Numbers
  • HMDB41464
Metabolite Identification
Common NameMelilotoside A
DescriptionMelilotoside A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Melilotoside A.
Structure
Data?1563863666
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041464 (Melilotoside A)


  Mrv0541 02241210162D          

 42 47  0  0  0  0            999 V2000
    4.2866    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2866   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2450   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    3.0821    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
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 32  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
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 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041464 (Melilotoside A)

HMDB0041464
     RDKit          3D
Melilotoside A
100105  0  0  0  0  0  0  0  0999 V2000
   -7.6520   -0.3575   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.4393   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.5265   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736    0.7967   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.8532   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    2.8375   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.2441   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    1.4444    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    1.9296    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.3045    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -0.1392    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.8625    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3530   -1.7432   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6378   -1.5178   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5811   -0.1599   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5495    1.3137    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0486    1.6271   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215    0.5273   -4.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5235   -0.0116   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172   -0.7292   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    2.1398   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    2.1486    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.7943   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    3.6536   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -2.0807    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -1.5214    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.8259    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.0533    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    2.0250    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.4119    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.7643    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    1.2666    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.6864    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1619   -2.0523   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  2  0
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 21 32  1  0
 32 33  1  0
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 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
M  END
Download

3D SDF for HMDB0041464 (Melilotoside A)


  Mrv0541 02241210162D          

 42 47  0  0  0  0            999 V2000
    4.2866    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429   -1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041464

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3

> <INCHI_KEY>
SYUYZPNEOBRDLE-UHFFFAOYSA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.8308

> <EXACT_MASS>
590.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85471176635224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.751057906999999

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393796269697063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245548828806267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39624697288381505

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
161.64830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041464 (Melilotoside A)

HMDB0041464
     RDKit          3D
Melilotoside A
100105  0  0  0  0  0  0  0  0999 V2000
   -7.6520   -0.3575   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -0.4393   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471   -1.5265   -2.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6736    0.7967   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    1.8532   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    2.8375   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    1.2441   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    1.4444    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539    1.9296    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.3045    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -0.1392    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.8625    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -0.6906    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -1.7432   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -2.3234    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -1.1187    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.4104    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -2.8031    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.5178   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.5398   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.1599   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.1278   -0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    1.1264   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    0.4795   -3.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.0421   -3.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    0.1127   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -0.9525   -1.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.4492   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    1.3137    0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    2.1192   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    2.9906   -0.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -0.1581    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -1.2244    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.1407    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.2342    2.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -0.3801    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.9287    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.0360    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.3208    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -0.8062    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -0.1369   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207   -0.9814   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -0.3826   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2666   -1.1650   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0696    0.6043   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759   -1.3618   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -2.5133   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.4713   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498    1.2691   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.5478   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    2.3409   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8992    2.7014   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    2.4455    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6116    0.6827    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5442    1.6273    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068    1.6742   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    2.9992    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    1.9652    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    1.3583    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111   -1.0902    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.8181    2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.1621    3.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -2.1880   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -2.8719    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -2.9870   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.4406   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -3.4095    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -3.3384    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.8255    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -2.3729   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.5740   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -2.3420   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -1.6859   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.5407   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    1.6271   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215    0.5273   -4.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033   -1.0456   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5235   -0.0116   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172   -0.7292   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    2.1398   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    2.1486    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    2.7943   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    3.6536   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -2.0807    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -1.5214    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -0.8259    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    1.0533    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    2.0250    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.4119    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.7643    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    1.2666    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    1.6864    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    1.6428    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    1.4644    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -0.6173    3.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657   -0.2346    3.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -1.8636    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -0.0906   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -0.8532    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1619   -2.0523   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 28 29  1  0
 28 30  1  0
 30 31  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42  2  1  0
 41  7  1  0
 39 11  1  0
 39 16  1  0
 36 17  1  0
 30 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 23 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
M  END
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PDB for HMDB0041464 (Melilotoside A)

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       8.002   3.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   2.263   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   1.492   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.336  -0.047   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002  -0.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.670  -0.047   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -0.817   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.335  -2.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.670  -3.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -2.357   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -3.128   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.000  -3.128   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001  -0.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.001   0.723   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.670  -4.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   2.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.000   1.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.668   2.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.333   1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.333  -0.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.668  -0.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.670   1.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.670  -0.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -0.817   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.000  -0.047   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.000  -1.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.668  -2.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.333  -3.128   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.001  -2.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.333  -3.128   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.343  -4.308   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.324  -4.308   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.798  -5.753   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.658   5.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.670   4.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.679   5.753   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.438  -2.152   0.000  0.00  0.00           C+0
CONECT    1    2   40                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   18                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24   34                                             
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19   20   40                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   16   23   25                                                  
CONECT   25   24   30   32   42                                             
CONECT   26   27                                                            
CONECT   27    2   20   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   21   25   29   31                                             
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34                                                       
CONECT   34   16   33   35                                                  
CONECT   35   13   34   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    1   19   39   41                                             
CONECT   41   40                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END
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3D PDB for HMDB0041464 (Melilotoside A)

COMPND    HMDB0041464
HETATM    1  C1  UNL     1      -7.652  -0.357  -1.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.189  -0.439  -1.596  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.147  -1.526  -2.684  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.674   0.797  -2.226  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.116   1.853  -1.330  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.040   2.838  -1.007  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.488   1.244  -0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.499   1.444   0.996  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.154   1.930   0.273  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.761   1.305   1.603  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.330  -0.139   1.488  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.114  -0.862   2.610  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.907  -0.691   0.248  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.353  -1.743  -0.338  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.123  -2.323   0.326  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.260  -1.119   0.606  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.221  -1.410   0.646  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.366  -2.803   1.219  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.638  -1.518  -0.807  1.00  0.00           C  
HETATM   20  C19 UNL     1       3.120  -1.540  -1.044  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.581  -0.160  -0.589  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.862   0.128  -0.953  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.034   1.126  -1.857  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.359   0.479  -3.074  1.00  0.00           O  
HETATM   25  C22 UNL     1       6.637   0.042  -3.167  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.441   0.113  -1.917  1.00  0.00           C  
HETATM   27  O4  UNL     1       7.237  -0.952  -1.039  1.00  0.00           O  
HETATM   28  C24 UNL     1       7.391   1.449  -1.251  1.00  0.00           C  
HETATM   29  O5  UNL     1       7.549   1.314   0.121  1.00  0.00           O  
HETATM   30  C25 UNL     1       6.087   2.119  -1.581  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.811   2.991  -0.529  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.429  -0.158   0.890  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.382  -1.224   1.452  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.988   1.141   1.422  1.00  0.00           C  
HETATM   35  O7  UNL     1       3.901   1.234   2.816  1.00  0.00           O  
HETATM   36  C29 UNL     1       2.009  -0.380   1.356  1.00  0.00           C  
HETATM   37  C30 UNL     1       1.321   0.929   1.267  1.00  0.00           C  
HETATM   38  C31 UNL     1      -0.111   1.036   1.609  1.00  0.00           C  
HETATM   39  C32 UNL     1      -0.845  -0.321   1.701  1.00  0.00           C  
HETATM   40  C33 UNL     1      -0.539  -0.806   3.103  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.108  -0.137  -0.435  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.321  -0.981  -0.450  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.669  -0.383  -0.074  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.267  -1.165  -1.580  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.070   0.604  -1.576  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.976  -1.362  -3.372  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.270  -2.513  -2.187  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.148  -1.471  -3.161  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.550   1.269  -2.764  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.962   0.548  -3.069  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.271   2.341  -1.864  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.899   2.701  -1.451  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.270   2.446   1.477  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.612   0.683   1.757  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.544   1.627   0.599  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.507   1.674  -0.564  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.293   2.999   0.441  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.103   1.965   2.152  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.719   1.358   2.206  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.111  -1.090   2.181  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.693  -1.818   2.887  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.336  -0.162   3.439  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.743  -2.188  -1.249  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.484  -2.872   1.184  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.671  -2.987  -0.448  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.423  -0.441  -0.311  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.442  -3.410   1.174  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.217  -3.338   0.694  1.00  0.00           H  
HETATM   69  H27 UNL     1       1.659  -2.825   2.283  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.118  -2.373  -1.301  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.246  -0.574  -1.285  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.562  -2.342  -0.457  1.00  0.00           H  
HETATM   73  H31 UNL     1       3.267  -1.686  -2.125  1.00  0.00           H  
HETATM   74  H32 UNL     1       2.906   0.541  -1.118  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.049   1.627  -2.137  1.00  0.00           H  
HETATM   76  H34 UNL     1       7.222   0.527  -4.003  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.603  -1.046  -3.474  1.00  0.00           H  
HETATM   78  H36 UNL     1       8.524  -0.012  -2.245  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.417  -0.729  -0.111  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.198   2.140  -1.641  1.00  0.00           H  
HETATM   81  H39 UNL     1       7.385   2.149   0.610  1.00  0.00           H  
HETATM   82  H40 UNL     1       6.208   2.794  -2.472  1.00  0.00           H  
HETATM   83  H41 UNL     1       5.133   3.654  -0.769  1.00  0.00           H  
HETATM   84  H42 UNL     1       3.870  -2.081   1.883  1.00  0.00           H  
HETATM   85  H43 UNL     1       5.133  -1.521   0.659  1.00  0.00           H  
HETATM   86  H44 UNL     1       5.032  -0.826   2.264  1.00  0.00           H  
HETATM   87  H45 UNL     1       5.105   1.053   1.250  1.00  0.00           H  
HETATM   88  H46 UNL     1       3.675   2.025   0.890  1.00  0.00           H  
HETATM   89  H47 UNL     1       3.614   0.412   3.244  1.00  0.00           H  
HETATM   90  H48 UNL     1       2.172  -0.764   2.407  1.00  0.00           H  
HETATM   91  H49 UNL     1       1.459   1.267   0.191  1.00  0.00           H  
HETATM   92  H50 UNL     1       1.915   1.686   1.835  1.00  0.00           H  
HETATM   93  H51 UNL     1      -0.618   1.643   0.844  1.00  0.00           H  
HETATM   94  H52 UNL     1      -0.197   1.464   2.626  1.00  0.00           H  
HETATM   95  H53 UNL     1      -1.404  -0.617   3.808  1.00  0.00           H  
HETATM   96  H54 UNL     1       0.266  -0.235   3.613  1.00  0.00           H  
HETATM   97  H55 UNL     1      -0.312  -1.864   3.194  1.00  0.00           H  
HETATM   98  H56 UNL     1      -3.778  -0.091  -1.526  1.00  0.00           H  
HETATM   99  H57 UNL     1      -5.967  -0.853   0.468  1.00  0.00           H  
HETATM  100  H58 UNL     1      -5.162  -2.052  -0.549  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   42
CONECT    3   46   47   48
CONECT    4    5   49   50
CONECT    5    6    7   51
CONECT    6   52
CONECT    7    8    9   41
CONECT    8   53   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   13   39
CONECT   12   60   61   62
CONECT   13   14   14   41
CONECT   14   15   63
CONECT   15   16   64   65
CONECT   16   17   39   66
CONECT   17   18   19   36
CONECT   18   67   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   32   74
CONECT   22   23
CONECT   23   24   30   75
CONECT   24   25
CONECT   25   26   76   77
CONECT   26   27   28   78
CONECT   27   79
CONECT   28   29   30   80
CONECT   29   81
CONECT   30   31   82
CONECT   31   83
CONECT   32   33   34   36
CONECT   33   84   85   86
CONECT   34   35   87   88
CONECT   35   89
CONECT   36   37   90
CONECT   37   38   91   92
CONECT   38   39   93   94
CONECT   39   40
CONECT   40   95   96   97
CONECT   41   42   98
CONECT   42   99  100
END
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SMILES for HMDB0041464 (Melilotoside A)

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1
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INCHI for HMDB0041464 (Melilotoside A)

InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H58O7
Average Molecular Weight590.8308
Monoisotopic Molecular Weight590.41825421
IUPAC Name2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-3,4,5-triol
Traditional Name2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol
CAS Registry Number170663-67-9
SMILES
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1
InChI Identifier
InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3
InChI KeySYUYZPNEOBRDLE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Pentose monosaccharide
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP4.42ALOGPS
logP3.75ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.25ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity161.65 m³·mol⁻¹ChemAxon
Polarizability68.85 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+230.88431661259
DarkChem[M-H]-222.31531661259
DeepCCS[M-2H]-275.0230932474
DeepCCS[M+Na]+250.44330932474
AllCCS[M+H]+245.332859911
AllCCS[M+H-H2O]+244.432859911
AllCCS[M+NH4]+246.132859911
AllCCS[M+Na]+246.432859911
AllCCS[M-H]-217.332859911
AllCCS[M+Na-2H]-221.032859911
AllCCS[M+HCOO]-225.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Melilotoside ACC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C12945.6Standard polar33892256
Melilotoside ACC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C14163.0Standard non polar33892256
Melilotoside ACC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C14913.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melilotoside A,1TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14750.0Semi standard non polar33892256
Melilotoside A,1TMS,isomer #2CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14848.8Semi standard non polar33892256
Melilotoside A,1TMS,isomer #3CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14824.2Semi standard non polar33892256
Melilotoside A,1TMS,isomer #4CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14804.2Semi standard non polar33892256
Melilotoside A,1TMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14854.4Semi standard non polar33892256
Melilotoside A,2TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14713.6Semi standard non polar33892256
Melilotoside A,2TMS,isomer #10CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14782.2Semi standard non polar33892256
Melilotoside A,2TMS,isomer #2CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14668.9Semi standard non polar33892256
Melilotoside A,2TMS,isomer #3CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14657.5Semi standard non polar33892256
Melilotoside A,2TMS,isomer #4CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14725.8Semi standard non polar33892256
Melilotoside A,2TMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14824.7Semi standard non polar33892256
Melilotoside A,2TMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14802.6Semi standard non polar33892256
Melilotoside A,2TMS,isomer #7CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14841.4Semi standard non polar33892256
Melilotoside A,2TMS,isomer #8CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14808.0Semi standard non polar33892256
Melilotoside A,2TMS,isomer #9CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14815.4Semi standard non polar33892256
Melilotoside A,3TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14618.6Semi standard non polar33892256
Melilotoside A,3TMS,isomer #10CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14756.6Semi standard non polar33892256
Melilotoside A,3TMS,isomer #2CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14602.9Semi standard non polar33892256
Melilotoside A,3TMS,isomer #3CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14660.1Semi standard non polar33892256
Melilotoside A,3TMS,isomer #4CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14598.6Semi standard non polar33892256
Melilotoside A,3TMS,isomer #5CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14590.4Semi standard non polar33892256
Melilotoside A,3TMS,isomer #6CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14601.2Semi standard non polar33892256
Melilotoside A,3TMS,isomer #7CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14785.0Semi standard non polar33892256
Melilotoside A,3TMS,isomer #8CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14775.8Semi standard non polar33892256
Melilotoside A,3TMS,isomer #9CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14764.9Semi standard non polar33892256
Melilotoside A,4TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14556.8Semi standard non polar33892256
Melilotoside A,4TMS,isomer #2CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14539.5Semi standard non polar33892256
Melilotoside A,4TMS,isomer #3CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14529.3Semi standard non polar33892256
Melilotoside A,4TMS,isomer #4CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14522.2Semi standard non polar33892256
Melilotoside A,4TMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14707.1Semi standard non polar33892256
Melilotoside A,1TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14965.6Semi standard non polar33892256
Melilotoside A,1TBDMS,isomer #2CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15065.0Semi standard non polar33892256
Melilotoside A,1TBDMS,isomer #3CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15046.4Semi standard non polar33892256
Melilotoside A,1TBDMS,isomer #4CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15021.5Semi standard non polar33892256
Melilotoside A,1TBDMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15075.5Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15134.6Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #10CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15214.2Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #2CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15092.7Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #3CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15094.7Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #4CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15139.1Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15257.1Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15237.7Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #7CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15259.7Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #8CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15244.8Semi standard non polar33892256
Melilotoside A,2TBDMS,isomer #9CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15230.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (1 TMS) - 70eV, Positivesplash10-0002-4100019000-24e0c96db75a8501c5522017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS ("Melilotoside A,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside A GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 10V, Positive-QTOFsplash10-0596-0000980000-fd59784661b7a307802a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 20V, Positive-QTOFsplash10-0006-0100910000-d2dfc3ef932f904279702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 40V, Positive-QTOFsplash10-006x-1324910000-bf0c1799899888c4a9a62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 10V, Negative-QTOFsplash10-000i-1000590000-42a8fe050a65762fd3912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 20V, Negative-QTOFsplash10-052r-0100930000-f41284cc2d90b6a9f6bf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 40V, Negative-QTOFsplash10-004l-1000900000-74b954e1f02340c6469e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 10V, Positive-QTOFsplash10-0006-0000950000-7243f9d3e498c1cde9b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 20V, Positive-QTOFsplash10-00dl-0132910000-a6c39ba06ed6df45c2fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 40V, Positive-QTOFsplash10-0fe0-1973500000-ef06999cd0ec5bc25fce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 10V, Negative-QTOFsplash10-000i-0000090000-d00d07d554cceb3950372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 20V, Negative-QTOFsplash10-002r-4100790000-8142d59ebbd4682dbfb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside A 40V, Negative-QTOFsplash10-0006-9100130000-83eb9e449db14fbcf1512021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB021422
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73813305
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.