Hmdb loader

Showing metabocard for Melilotoside D (HMDB0041467)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:09:20 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041467
Secondary Accession Numbers
  • HMDB41467
Metabolite Identification
Common NameMelilotoside D
DescriptionMelilotoside D 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 D.
Structure
Data?1563863667
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041467 (Melilotoside D)


  Mrv0541 05061312412D          

 72 80  0  0  0  0            999 V2000
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    5.8329    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0041467 (Melilotoside D)

HMDB0041467
     RDKit          3D
Melilotoside D
158166  0  0  0  0  0  0  0  0999 V2000
   -6.0432    0.1018   -5.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863    0.0577   -3.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436    1.1253   -2.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    0.6765   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    1.5686   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    0.9992    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.8601    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    1.8020   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.7189   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.3939   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0041467 (Melilotoside D)


  Mrv0541 05061312412D          

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 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  1  0  0  0  0
 34 41  1  0  0  0  0
 34 71  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 60  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 68  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 67  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041467

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3

> <INCHI_KEY>
MKFBJAPUHISATM-UHFFFAOYSA-N

> <FORMULA>
C52H86O20

> <MOLECULAR_WEIGHT>
1031.2272

> <EXACT_MASS>
1030.571245192

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
110.47102214910099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.11579587866666533

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.332057859309199

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866846277346209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877459802635

> <JCHEM_POLAR_SURFACE_AREA>
316.59999999999997

> <JCHEM_REFRACTIVITY>
251.38200000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041467 (Melilotoside D)

HMDB0041467
     RDKit          3D
Melilotoside D
158166  0  0  0  0  0  0  0  0999 V2000
   -6.0432    0.1018   -5.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863    0.0577   -3.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6436    1.1253   -2.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    0.6765   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    1.5686   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    0.9992    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.8601    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    1.8020   -0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.7189   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.3939   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.2857   -0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295   -0.7497   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.6386   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.7627   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.1388   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.3440   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.5367    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    0.1123    1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -0.5949    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -0.9495    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -2.4857    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.6131   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.2892   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524   -0.0128   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766   -0.3596   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089   -0.6721   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -0.5033   -2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947   -0.5088   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    0.7411   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0978   -0.4019   -3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8544   -1.7588   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   -2.1816   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6067   -1.6118    1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -2.0078   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2176   -3.0651   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9524   -2.2669    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0978   -1.1829    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.4327    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    1.0273    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -0.3925    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -1.5433    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.8187    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.5862    2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.1502   -2.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.3073   -3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    2.3474   -2.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    3.4179   -3.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    2.8801   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    3.5702   -0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    3.1918    0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430    3.3902    1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835    4.6331    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    4.8702    3.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    2.1849    2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684    1.5644    3.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346    1.1564    1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.0769    2.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044   -0.5339    2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -1.6772    1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039   -2.5828    2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408   -3.1098    3.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035   -3.7971    3.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5795   -1.9429    4.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.3420    5.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6957   -0.9527    4.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067   -1.6162    4.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5384    0.6285   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9904   -0.0565   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1217   -0.0325   -2.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3953    0.5582   -3.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3699    0.1106   -4.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951    1.3447   -4.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    1.0505   -5.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850   -0.7631   -5.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -0.0497   -4.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -0.8896   -3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.3149   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -0.0669    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.7110    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    1.8068    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -0.4018   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.3894    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -1.9633   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -2.4468   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    0.0084   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -1.3746   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.8055   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    1.9394   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    1.4592   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.6308    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.1974    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -0.1123    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -1.5196    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.0309    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -2.6751   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -2.9941    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -2.8929    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.5520   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    1.3632   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    0.2165   -2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619    0.0294   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8911    0.0726   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6164    0.5470   -2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -1.2640   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.5303   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675    0.5583   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653    1.1419   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1510   -1.3554   -3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.0416   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5425    0.3771   -3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312   -1.5878   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9137   -2.5509   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2711   -3.2842   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1385   -2.2295    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8304   -3.9629   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546   -3.3441   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097   -2.6367   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -3.2906    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966   -2.4004    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -1.5750    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859   -0.4567    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789    1.6541    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    1.0869    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    1.4453    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.4712    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983   -1.5721    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -1.2701    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    1.7446    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    0.9502    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    1.4786    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.1070   -4.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.7245   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    1.9573   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    2.9723   -4.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    3.6040   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511    4.4134   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    3.6679    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087    4.5342    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    5.4779    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    5.5234    3.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078    2.5462    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    2.1325    4.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    1.4783    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3854    0.2135    2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0087   -3.4522    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -2.1110    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435   -3.7333    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -3.7603    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -1.4651    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5985   -2.1297    6.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6095   -0.1068    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2972   -1.3957    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8829    1.7003   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5735    0.5212    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709   -1.1096   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2971    1.5345   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6416   -0.7248   -4.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109    1.1992   -5.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 71157  1  0
 72158  1  0
M  END
Download

PDB for HMDB0041467 (Melilotoside D)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.888   8.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.888   6.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.220   5.926   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.450   4.386   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.117   3.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.783   4.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.449   3.616   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.449   2.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.783   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.117   2.076   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.450   1.306   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.115   1.306   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.218   2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.218   3.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.553   4.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.885   3.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.885   5.156   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.783  -0.234   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.116  -1.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.450  -0.234   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.783  -1.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.117  -0.234   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.115  -4.854   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.448  -5.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.448  -7.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.782  -7.934   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.781  -9.474   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.221   8.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.221   6.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.887   5.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.552   6.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.220   5.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.220   4.386   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.552   3.616   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.888   5.156   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.553   5.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.553   4.386   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.221   3.616   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.887   4.386   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.887   2.846   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.552   2.076   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.220   1.306   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.885   2.076   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.553   1.306   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.541   0.128   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.562   0.128   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.088  -1.319   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.544  10.187   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.553   9.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.565  10.187   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.117  -3.314   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.783  -2.544   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.450  -3.314   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.116  -2.544   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.782  -3.314   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.782  -4.854   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.116  -5.624   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.116  -7.164   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.449  -7.934   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.450  -4.854   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.783  -5.624   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.783  -7.164   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.116  -7.934   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -10.450  -7.165   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.784  -7.935   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -11.784  -4.855   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.450  -5.625   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.117  -4.854   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.022  -3.609   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.114  -7.934   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.540   5.164   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -10.451  -1.005   0.000  0.00  0.00           O+0
CONECT    1    2   49                                                       
CONECT    2    1    3   36                                                  
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   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33   43                                             
CONECT   17   16                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
CONECT   22   21   72                                                       
CONECT   23   24                                                            
CONECT   24   23   25   56                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26                                                            
CONECT   28   29   49                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   16   32   34                                                  
CONECT   34   33   39   41   71                                             
CONECT   35   36                                                            
CONECT   36    2   29   35   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   30   34   38   40                                             
CONECT   40   39                                                            
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   16   42   44                                                  
CONECT   44   13   43   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    1   28   48   50                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   21   51   53                                                  
CONECT   53   52   54   60                                                  
CONECT   54   19   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   24   55   57                                                  
CONECT   57   56   58                                                       
CONECT   58   26   57   59                                                  
CONECT   59   58                                                            
CONECT   60   53   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   64   66   68                                                  
CONECT   68   61   67   69                                                  
CONECT   69   68                                                            
CONECT   70   25                                                            
CONECT   71   34                                                            
CONECT   72   22                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  160    0
END
Download

3D PDB for HMDB0041467 (Melilotoside D)

COMPND    HMDB0041467
HETATM    1  C1  UNL     1      -6.043   0.102  -5.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.886   0.058  -3.853  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.644   1.125  -2.979  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.037   0.676  -1.714  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.625   1.569  -0.724  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.804   0.999   0.246  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.565   1.860   0.290  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.915   1.802  -0.912  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.530   1.719  -0.771  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.946   0.394  -1.180  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.627   0.286  -0.828  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.229  -0.750  -0.043  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.642  -1.639  -0.983  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.736  -0.763  -1.557  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.598  -0.139  -0.444  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.586   1.344  -0.730  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.056  -0.537   0.851  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.934   0.112   1.916  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.237  -0.595   1.917  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.806  -0.950   0.588  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.993  -2.486   0.585  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.040  -0.613  -0.609  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.732   0.289  -1.607  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.152  -0.013  -1.779  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.877  -0.360  -0.722  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.309  -0.672  -0.798  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.886  -0.503  -2.185  1.00  0.00           C  
HETATM   28  C24 UNL     1      10.395  -0.509  -1.999  1.00  0.00           C  
HETATM   29  C25 UNL     1      10.764   0.741  -1.229  1.00  0.00           C  
HETATM   30  C26 UNL     1      11.098  -0.402  -3.350  1.00  0.00           C  
HETATM   31  C27 UNL     1      10.854  -1.759  -1.344  1.00  0.00           C  
HETATM   32  C28 UNL     1      10.142  -2.182  -0.115  1.00  0.00           C  
HETATM   33  O5  UNL     1      10.607  -1.612   1.059  1.00  0.00           O  
HETATM   34  C29 UNL     1       8.599  -2.008  -0.241  1.00  0.00           C  
HETATM   35  C30 UNL     1       8.218  -3.065  -1.259  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.952  -2.267   1.073  1.00  0.00           C  
HETATM   37  C32 UNL     1       7.098  -1.183   1.599  1.00  0.00           C  
HETATM   38  C33 UNL     1       6.252  -0.433   0.619  1.00  0.00           C  
HETATM   39  C34 UNL     1       6.230   1.027   1.132  1.00  0.00           C  
HETATM   40  C35 UNL     1       0.614  -0.393   1.156  1.00  0.00           C  
HETATM   41  C36 UNL     1       0.304  -1.543   2.164  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.172   0.819   1.891  1.00  0.00           C  
HETATM   43  O6  UNL     1      -1.147   0.586   2.366  1.00  0.00           O  
HETATM   44  O7  UNL     1      -2.154   0.150  -2.547  1.00  0.00           O  
HETATM   45  C38 UNL     1      -2.068   1.307  -3.300  1.00  0.00           C  
HETATM   46  C39 UNL     1      -1.184   2.347  -2.699  1.00  0.00           C  
HETATM   47  O8  UNL     1      -1.116   3.418  -3.614  1.00  0.00           O  
HETATM   48  C40 UNL     1      -1.861   2.880  -1.457  1.00  0.00           C  
HETATM   49  O9  UNL     1      -0.968   3.570  -0.655  1.00  0.00           O  
HETATM   50  O10 UNL     1      -5.108   3.192   0.392  1.00  0.00           O  
HETATM   51  C41 UNL     1      -5.243   3.390   1.756  1.00  0.00           C  
HETATM   52  C42 UNL     1      -6.084   4.633   1.982  1.00  0.00           C  
HETATM   53  O11 UNL     1      -6.245   4.870   3.344  1.00  0.00           O  
HETATM   54  C43 UNL     1      -5.734   2.185   2.470  1.00  0.00           C  
HETATM   55  O12 UNL     1      -4.768   1.564   3.276  1.00  0.00           O  
HETATM   56  C44 UNL     1      -6.435   1.156   1.636  1.00  0.00           C  
HETATM   57  O13 UNL     1      -6.339  -0.077   2.323  1.00  0.00           O  
HETATM   58  C45 UNL     1      -7.604  -0.534   2.682  1.00  0.00           C  
HETATM   59  O14 UNL     1      -7.846  -1.677   1.878  1.00  0.00           O  
HETATM   60  C46 UNL     1      -6.804  -2.583   2.033  1.00  0.00           C  
HETATM   61  C47 UNL     1      -6.741  -3.110   3.456  1.00  0.00           C  
HETATM   62  O15 UNL     1      -7.904  -3.797   3.799  1.00  0.00           O  
HETATM   63  C48 UNL     1      -6.579  -1.943   4.410  1.00  0.00           C  
HETATM   64  O16 UNL     1      -6.716  -2.342   5.726  1.00  0.00           O  
HETATM   65  C49 UNL     1      -7.696  -0.953   4.107  1.00  0.00           C  
HETATM   66  O17 UNL     1      -8.907  -1.616   4.309  1.00  0.00           O  
HETATM   67  C50 UNL     1      -8.538   0.628  -1.682  1.00  0.00           C  
HETATM   68  O18 UNL     1      -8.990  -0.056  -0.534  1.00  0.00           O  
HETATM   69  C51 UNL     1      -9.122  -0.033  -2.876  1.00  0.00           C  
HETATM   70  O19 UNL     1     -10.395   0.558  -3.078  1.00  0.00           O  
HETATM   71  C52 UNL     1      -8.370   0.111  -4.154  1.00  0.00           C  
HETATM   72  O20 UNL     1      -8.595   1.345  -4.769  1.00  0.00           O  
HETATM   73  H1  UNL     1      -6.255   1.051  -5.613  1.00  0.00           H  
HETATM   74  H2  UNL     1      -6.385  -0.763  -5.727  1.00  0.00           H  
HETATM   75  H3  UNL     1      -5.001  -0.050  -4.800  1.00  0.00           H  
HETATM   76  H4  UNL     1      -6.720  -0.890  -3.303  1.00  0.00           H  
HETATM   77  H5  UNL     1      -6.629  -0.315  -1.482  1.00  0.00           H  
HETATM   78  H6  UNL     1      -5.610  -0.067   0.062  1.00  0.00           H  
HETATM   79  H7  UNL     1      -3.906   1.711   1.151  1.00  0.00           H  
HETATM   80  H8  UNL     1      -2.343   1.807   0.316  1.00  0.00           H  
HETATM   81  H9  UNL     1      -2.516  -0.402  -0.678  1.00  0.00           H  
HETATM   82  H10 UNL     1      -1.096  -1.389   0.199  1.00  0.00           H  
HETATM   83  H11 UNL     1       0.006  -1.963  -1.802  1.00  0.00           H  
HETATM   84  H12 UNL     1       1.064  -2.447  -0.400  1.00  0.00           H  
HETATM   85  H13 UNL     1       1.223   0.008  -2.160  1.00  0.00           H  
HETATM   86  H14 UNL     1       2.333  -1.375  -2.239  1.00  0.00           H  
HETATM   87  H15 UNL     1       1.577   1.806  -0.579  1.00  0.00           H  
HETATM   88  H16 UNL     1       3.251   1.939  -0.094  1.00  0.00           H  
HETATM   89  H17 UNL     1       2.740   1.459  -1.822  1.00  0.00           H  
HETATM   90  H18 UNL     1       2.283  -1.631   0.974  1.00  0.00           H  
HETATM   91  H19 UNL     1       2.954   1.197   1.839  1.00  0.00           H  
HETATM   92  H20 UNL     1       2.402  -0.112   2.895  1.00  0.00           H  
HETATM   93  H21 UNL     1       4.109  -1.520   2.557  1.00  0.00           H  
HETATM   94  H22 UNL     1       4.925   0.031   2.564  1.00  0.00           H  
HETATM   95  H23 UNL     1       5.651  -2.675  -0.255  1.00  0.00           H  
HETATM   96  H24 UNL     1       4.025  -2.994   0.276  1.00  0.00           H  
HETATM   97  H25 UNL     1       5.226  -2.893   1.554  1.00  0.00           H  
HETATM   98  H26 UNL     1       3.902  -1.552  -1.257  1.00  0.00           H  
HETATM   99  H27 UNL     1       4.671   1.363  -1.335  1.00  0.00           H  
HETATM  100  H28 UNL     1       4.231   0.217  -2.599  1.00  0.00           H  
HETATM  101  H29 UNL     1       6.662   0.029  -2.738  1.00  0.00           H  
HETATM  102  H30 UNL     1       8.891   0.073  -0.163  1.00  0.00           H  
HETATM  103  H31 UNL     1       8.616   0.547  -2.499  1.00  0.00           H  
HETATM  104  H32 UNL     1       8.553  -1.264  -2.890  1.00  0.00           H  
HETATM  105  H33 UNL     1       9.997   1.530  -1.358  1.00  0.00           H  
HETATM  106  H34 UNL     1      10.868   0.558  -0.142  1.00  0.00           H  
HETATM  107  H35 UNL     1      11.765   1.142  -1.565  1.00  0.00           H  
HETATM  108  H36 UNL     1      11.151  -1.355  -3.878  1.00  0.00           H  
HETATM  109  H37 UNL     1      12.095   0.042  -3.134  1.00  0.00           H  
HETATM  110  H38 UNL     1      10.543   0.377  -3.919  1.00  0.00           H  
HETATM  111  H39 UNL     1      11.931  -1.588  -1.049  1.00  0.00           H  
HETATM  112  H40 UNL     1      10.914  -2.551  -2.118  1.00  0.00           H  
HETATM  113  H41 UNL     1      10.271  -3.284  -0.006  1.00  0.00           H  
HETATM  114  H42 UNL     1      11.139  -2.230   1.624  1.00  0.00           H  
HETATM  115  H43 UNL     1       7.830  -3.963  -0.726  1.00  0.00           H  
HETATM  116  H44 UNL     1       9.055  -3.344  -1.922  1.00  0.00           H  
HETATM  117  H45 UNL     1       7.410  -2.637  -1.907  1.00  0.00           H  
HETATM  118  H46 UNL     1       7.507  -3.291   1.083  1.00  0.00           H  
HETATM  119  H47 UNL     1       8.797  -2.400   1.827  1.00  0.00           H  
HETATM  120  H48 UNL     1       6.473  -1.575   2.430  1.00  0.00           H  
HETATM  121  H49 UNL     1       7.786  -0.457   2.143  1.00  0.00           H  
HETATM  122  H50 UNL     1       6.979   1.654   0.564  1.00  0.00           H  
HETATM  123  H51 UNL     1       6.603   1.087   2.187  1.00  0.00           H  
HETATM  124  H52 UNL     1       5.221   1.445   1.144  1.00  0.00           H  
HETATM  125  H53 UNL     1       0.754  -2.471   1.792  1.00  0.00           H  
HETATM  126  H54 UNL     1      -0.798  -1.572   2.265  1.00  0.00           H  
HETATM  127  H55 UNL     1       0.711  -1.270   3.162  1.00  0.00           H  
HETATM  128  H56 UNL     1       0.083   1.745   1.289  1.00  0.00           H  
HETATM  129  H57 UNL     1       0.746   0.950   2.817  1.00  0.00           H  
HETATM  130  H58 UNL     1      -1.407   1.479   2.764  1.00  0.00           H  
HETATM  131  H59 UNL     1      -1.731   1.107  -4.347  1.00  0.00           H  
HETATM  132  H60 UNL     1      -3.093   1.725  -3.381  1.00  0.00           H  
HETATM  133  H61 UNL     1      -0.167   1.957  -2.475  1.00  0.00           H  
HETATM  134  H62 UNL     1      -1.093   2.972  -4.512  1.00  0.00           H  
HETATM  135  H63 UNL     1      -2.645   3.604  -1.825  1.00  0.00           H  
HETATM  136  H64 UNL     1      -0.751   4.413  -1.151  1.00  0.00           H  
HETATM  137  H65 UNL     1      -4.203   3.668   2.113  1.00  0.00           H  
HETATM  138  H66 UNL     1      -7.009   4.534   1.417  1.00  0.00           H  
HETATM  139  H67 UNL     1      -5.489   5.478   1.526  1.00  0.00           H  
HETATM  140  H68 UNL     1      -5.559   5.523   3.617  1.00  0.00           H  
HETATM  141  H69 UNL     1      -6.508   2.546   3.215  1.00  0.00           H  
HETATM  142  H70 UNL     1      -4.611   2.133   4.055  1.00  0.00           H  
HETATM  143  H71 UNL     1      -7.480   1.478   1.489  1.00  0.00           H  
HETATM  144  H72 UNL     1      -8.385   0.213   2.401  1.00  0.00           H  
HETATM  145  H73 UNL     1      -7.009  -3.452   1.382  1.00  0.00           H  
HETATM  146  H74 UNL     1      -5.847  -2.111   1.800  1.00  0.00           H  
HETATM  147  H75 UNL     1      -5.844  -3.733   3.533  1.00  0.00           H  
HETATM  148  H76 UNL     1      -8.519  -3.760   3.009  1.00  0.00           H  
HETATM  149  H77 UNL     1      -5.601  -1.465   4.207  1.00  0.00           H  
HETATM  150  H78 UNL     1      -7.598  -2.130   6.122  1.00  0.00           H  
HETATM  151  H79 UNL     1      -7.610  -0.107   4.824  1.00  0.00           H  
HETATM  152  H80 UNL     1      -9.297  -1.396   5.203  1.00  0.00           H  
HETATM  153  H81 UNL     1      -8.883   1.700  -1.583  1.00  0.00           H  
HETATM  154  H82 UNL     1      -9.573   0.521   0.014  1.00  0.00           H  
HETATM  155  H83 UNL     1      -9.271  -1.110  -2.649  1.00  0.00           H  
HETATM  156  H84 UNL     1     -10.297   1.535  -2.841  1.00  0.00           H  
HETATM  157  H85 UNL     1      -8.642  -0.725  -4.827  1.00  0.00           H  
HETATM  158  H86 UNL     1      -9.311   1.199  -5.437  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3   71   76
CONECT    3    4
CONECT    4    5   67   77
CONECT    5    6
CONECT    6    7   56   78
CONECT    7    8   50   79
CONECT    8    9
CONECT    9   10   48   80
CONECT   10   11   44   81
CONECT   11   12
CONECT   12   13   40   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   17   22
CONECT   16   87   88   89
CONECT   17   18   40   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   22   38
CONECT   21   95   96   97
CONECT   22   23   98
CONECT   23   24   99  100
CONECT   24   25   25  101
CONECT   25   26   38
CONECT   26   27   34  102
CONECT   27   28  103  104
CONECT   28   29   30   31
CONECT   29  105  106  107
CONECT   30  108  109  110
CONECT   31   32  111  112
CONECT   32   33   34  113
CONECT   33  114
CONECT   34   35   36
CONECT   35  115  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39
CONECT   39  122  123  124
CONECT   40   41   42
CONECT   41  125  126  127
CONECT   42   43  128  129
CONECT   43  130
CONECT   44   45
CONECT   45   46  131  132
CONECT   46   47   48  133
CONECT   47  134
CONECT   48   49  135
CONECT   49  136
CONECT   50   51
CONECT   51   52   54  137
CONECT   52   53  138  139
CONECT   53  140
CONECT   54   55   56  141
CONECT   55  142
CONECT   56   57  143
CONECT   57   58
CONECT   58   59   65  144
CONECT   59   60
CONECT   60   61  145  146
CONECT   61   62   63  147
CONECT   62  148
CONECT   63   64   65  149
CONECT   64  150
CONECT   65   66  151
CONECT   66  152
CONECT   67   68   69  153
CONECT   68  154
CONECT   69   70   71  155
CONECT   70  156
CONECT   71   72  157
CONECT   72  158
END
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SMILES for HMDB0041467 (Melilotoside D)

CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0041467 (Melilotoside D)

InChI=1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H86O20
Average Molecular Weight1031.2272
Monoisotopic Molecular Weight1030.571245192
IUPAC Name2-({2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
Traditional Name2-({2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
CAS Registry Number172659-13-1
SMILES
CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h9,23,25-46,53-64H,10-22H2,1-8H3
InChI KeyMKFBJAPUHISATM-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
  • Oligosaccharide
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen 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 Solubility0.56 g/LALOGPS
logP1.46ALOGPS
logP0.12ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area316.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity251.38 m³·mol⁻¹ChemAxon
Polarizability110.47 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+317.52730932474
DeepCCS[M-H]-315.63130932474
DeepCCS[M-2H]-349.40830932474
DeepCCS[M+Na]+323.42930932474
AllCCS[M+H]+319.532859911
AllCCS[M+H-H2O]+319.832859911
AllCCS[M+NH4]+319.232859911
AllCCS[M+Na]+319.132859911
AllCCS[M-H]-260.532859911
AllCCS[M+Na-2H]-267.032859911
AllCCS[M+HCOO]-273.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 10V, Positive-QTOFsplash10-07i6-4100960181-be1e8deb176fa0d4211c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 20V, Positive-QTOFsplash10-0596-0100950240-99d316e2600282d5b86c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 40V, Positive-QTOFsplash10-0pbc-1101930420-55ac6c15245cc417330f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 10V, Negative-QTOFsplash10-08p0-9400860073-f8a7ce2dc1c6e77985ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 20V, Negative-QTOFsplash10-03dr-4601950141-50a842437618f078781e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 40V, Negative-QTOFsplash10-0bt9-4702910001-07544cc61f2d31c0ba102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 10V, Negative-QTOFsplash10-004i-9000020013-1fe7d9ecd565d6f920932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 20V, Negative-QTOFsplash10-0a6r-9200000026-437027e33162c96ceac62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 40V, Negative-QTOFsplash10-052r-5001030922-6c66373d7a86d8e3eafd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 10V, Positive-QTOFsplash10-01q9-9000200021-61e42c14b7ad91d5defc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 20V, Positive-QTOFsplash10-0089-7210900250-e51e1d29dfc2a6aa64752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside D 40V, Positive-QTOFsplash10-0209-6760000091-198ba77ca5dab6c68a582021-09-25Wishart 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 IDFDB021425
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73813307
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.