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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:21:11 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034504

Secondary Accession Numbers

HMDB34504

Metabolite Identification

Common Name

Sericoside

Description

Sericoside, also known as 4-epi-sericoside or arjunglucoside I, 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 Sericoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307512D          

 47 52  0  0  0  0            999 V2000
   -0.6682    6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0156    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    6.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142    3.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    5.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142    2.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    6.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    4.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 31 28  1  0  0  0  0
 32  3  1  0  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34  5  1  0  0  0  0
 34 12  1  0  0  0  0
 34 18  1  0  0  0  0
 35  6  1  0  0  0  0
 35 10  1  0  0  0  0
 35 22  1  0  0  0  0
 35 34  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 36 30  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 19  1  0  0  0  0
 40 24  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45 30  2  0  0  0  0
 46 20  1  0  0  0  0
 46 29  1  0  0  0  0
 47 29  1  0  0  0  0
 47 30  1  0  0  0  0
M  END

HMDB0034504
     RDKit          3D
Sericoside
105110  0  0  0  0  0  0  0  0999 V2000
   -3.4599   -3.4341   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.2134   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -5.6736   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -4.0702    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -3.3392    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.0743    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -1.0874    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -1.4169    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.1827    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.1634    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    1.5904   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2072   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    3.2355   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    3.7964   -2.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    2.8608   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7871    2.0602    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    3.3622    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    4.5760    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.3709    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.8883    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.4986    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.8375    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.5404    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.9229    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.6156   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.8906   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.0563   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.1255   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.2652   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.1680    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.8883   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    3.2049   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    3.3945   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    3.3841   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    4.3166    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    2.0892    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    2.3277    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    1.6602   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    0.4789   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.9778    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    0.3508    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.3968    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -0.9708    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.2555    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.4031   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.7906   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -4.8014    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -3.0910   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2422   -0.5557   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2642    2.3939    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    3.1764   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.1783   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.0673   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    4.0702   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
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 33 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END


  Mrv0541 05061307512D          

 47 52  0  0  0  0            999 V2000
   -0.6682    6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6274    3.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0156    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3739    4.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1997    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4852    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0884    4.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    5.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4840    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    3.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    4.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22  8  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 26  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 11  1  0  0  0  0
 31 28  1  0  0  0  0
 32  3  1  0  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34  5  1  0  0  0  0
 34 12  1  0  0  0  0
 34 18  1  0  0  0  0
 35  6  1  0  0  0  0
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 35 22  1  0  0  0  0
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 36 23  1  0  0  0  0
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 46 29  1  0  0  0  0
 47 29  1  0  0  0  0
 47 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034504

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3

> <INCHI_KEY>
CMZFNIMQBCBHEX-UHFFFAOYSA-N

> <FORMULA>
C36H58O11

> <MOLECULAR_WEIGHT>
666.8391

> <EXACT_MASS>
666.397912698

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.104755910549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.8182332393333339

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.038578441043121

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.174863751821974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
170.6304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034504
     RDKit          3D
Sericoside
105110  0  0  0  0  0  0  0  0999 V2000
   -3.4599   -3.4341   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.2134   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -5.6736   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -4.0702    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -3.3392    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.0743    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -1.0874    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -1.4169    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.1827    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.1634    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    1.5904   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2072   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    3.2355   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    3.7964   -2.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    2.8608   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7871    2.0602    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    3.3622    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    4.5760    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.3709    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.8883    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.4986    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.8375    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.5404    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.9229    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.6156   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.8906   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.0563   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.1255   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.2652   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.1680    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.8883   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    3.2049   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    3.3945   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    3.3841   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    4.3166    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    2.0892    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    2.3277    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    1.6602   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    0.4789   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.9778    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    0.3508    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.3968    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -0.9708    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.2555    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.4031   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.7906   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -4.8014    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -3.0910   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -2.5372   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -4.0935   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -6.3086   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -5.9435   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9373   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -3.6305    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -5.0895    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -3.9895    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -2.9635    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    0.7158    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    1.4464   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.8341   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    4.0842   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7858    3.0765   -3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    3.7771   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    2.3334   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    3.5895    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    5.2114    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    2.8259    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.9528    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.2219    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.6769    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.9010    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.2388    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -3.2529    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -3.6715    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.8318    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.0391   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.1076   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1367   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.5557   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    1.8253    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3939    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    3.1764   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.1783   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.0673   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    4.0702   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    3.9992   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    3.9045   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    4.0116    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    2.8504    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    1.3457    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    2.9157    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    1.5464   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    2.4298   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641    0.1177   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.1657   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.2539    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    1.1832    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -1.2464    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.2306    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.9998   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -2.7946    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -2.8532   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.9611   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -3.7986   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -5.3245   -0.5162 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
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  6 21  1  0
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  1 48  1  0
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  1 50  1  0
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 47105  1  0
M  END

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      -1.247  13.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.227  13.024   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.905   7.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.249   2.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.904   5.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.612   5.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.238   9.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.572   8.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.572   4.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.238   4.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.903  11.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.571   6.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.903   9.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.237   7.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.239   7.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.098   4.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.229   2.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.904   8.765   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.573   6.455   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.098   5.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.905   4.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.572   7.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.571   9.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.431   6.455   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.431   7.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.098   8.765   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.573   4.915   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.571  11.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.764   7.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.903   7.995   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.237  11.845   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.905   6.455   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.239   4.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.904   7.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.238   6.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.237   8.765   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.431   3.375   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.703   1.518   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.907   7.225   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.765   5.685   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.765   8.765   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.098  10.305   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.907   4.145   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.904  11.845   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.903   6.455   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.764   6.455   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.430   8.765   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    8   18                                                       
CONECT    8    7   22                                                       
CONECT    9   10   21                                                       
CONECT   10    9   35                                                       
CONECT   11   13   31                                                       
CONECT   12   14   34                                                       
CONECT   13   11   36                                                       
CONECT   14   12   36                                                       
CONECT   15   19   32                                                       
CONECT   16   20   37                                                       
CONECT   17   33   38                                                       
CONECT   18    7   23   34                                                  
CONECT   19   15   27   39                                                  
CONECT   20   16   24   46                                                  
CONECT   21    9   32   33                                                  
CONECT   22    8   32   35                                                  
CONECT   23   18   28   36                                                  
CONECT   24   20   25   40                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   29   42                                                  
CONECT   27   19   33   43                                                  
CONECT   28   23   31   44                                                  
CONECT   29   26   46   47                                                  
CONECT   30   36   45   47                                                  
CONECT   31    1    2   11   28                                             
CONECT   32    3   15   21   22                                             
CONECT   33    4   17   21   27                                             
CONECT   34    5   12   18   35                                             
CONECT   35    6   10   22   34                                             
CONECT   36   13   14   23   30                                             
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   20   29                                                       
CONECT   47   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0034504
HETATM    1  C1  UNL     1      -3.460  -3.434  -1.941  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.810  -4.213  -0.837  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.767  -5.674  -1.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.495  -4.070   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.742  -3.339   1.540  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.058  -2.074   1.071  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.179  -1.087   0.803  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.365  -1.417   1.002  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.926   0.183   0.341  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.871   1.163   0.064  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.890   1.590  -1.240  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.088   2.207  -1.585  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.886   3.235  -2.685  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.131   3.796  -2.962  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.778   2.861  -0.424  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.787   2.060   0.125  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.814   3.362   0.622  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.272   4.576   0.188  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.754   2.371   0.968  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.950   1.888   2.282  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.267  -1.499   2.171  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.039  -0.838   1.916  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.873  -1.540   0.862  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.053  -2.923   1.497  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.057  -1.616  -0.298  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.188  -0.891  -1.360  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.297   0.056  -1.616  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.374  -0.125  -0.659  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.002   1.265  -0.376  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.072   2.168   0.316  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.349   1.888  -1.730  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.037   3.205  -1.580  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.776   3.394  -2.776  1.00  0.00           O  
HETATM   34  C26 UNL     1       4.868   3.384  -0.355  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.370   4.317   0.533  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.331   2.089   0.246  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.948   2.328   1.608  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.547   1.660  -0.606  1.00  0.00           C  
HETATM   39  O10 UNL     1       7.083   0.479  -0.170  1.00  0.00           O  
HETATM   40  C30 UNL     1       4.320   0.978   0.239  1.00  0.00           C  
HETATM   41  C31 UNL     1       4.107   0.351   1.566  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.867  -0.397   1.773  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.193  -0.971   0.540  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.029  -2.256   0.254  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.326  -2.403  -0.215  1.00  0.00           C  
HETATM   46  C36 UNL     1      -1.326  -3.791  -0.668  1.00  0.00           C  
HETATM   47  O11 UNL     1      -0.801  -4.801   0.040  1.00  0.00           O  
HETATM   48  H1  UNL     1      -2.668  -3.091  -2.641  1.00  0.00           H  
HETATM   49  H2  UNL     1      -4.008  -2.537  -1.575  1.00  0.00           H  
HETATM   50  H3  UNL     1      -4.140  -4.093  -2.526  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.843  -6.309  -0.329  1.00  0.00           H  
HETATM   52  H5  UNL     1      -3.613  -5.943  -1.902  1.00  0.00           H  
HETATM   53  H6  UNL     1      -1.802  -5.937  -1.725  1.00  0.00           H  
HETATM   54  H7  UNL     1      -4.488  -3.630   0.305  1.00  0.00           H  
HETATM   55  H8  UNL     1      -3.716  -5.090   0.916  1.00  0.00           H  
HETATM   56  H9  UNL     1      -2.121  -3.989   2.169  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.539  -2.964   2.258  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.883   0.716   0.291  1.00  0.00           H  
HETATM   59  H12 UNL     1      -5.792   1.446  -2.013  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.396   2.834  -3.572  1.00  0.00           H  
HETATM   61  H14 UNL     1      -4.258   4.084  -2.284  1.00  0.00           H  
HETATM   62  H15 UNL     1      -6.786   3.077  -3.215  1.00  0.00           H  
HETATM   63  H16 UNL     1      -6.315   3.777  -0.808  1.00  0.00           H  
HETATM   64  H17 UNL     1      -7.683   2.333  -0.130  1.00  0.00           H  
HETATM   65  H18 UNL     1      -5.410   3.589   1.530  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.044   5.211   0.158  1.00  0.00           H  
HETATM   67  H20 UNL     1      -2.762   2.826   0.900  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.652   0.953   2.341  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.210  -2.222   3.046  1.00  0.00           H  
HETATM   70  H23 UNL     1      -1.876  -0.677   2.687  1.00  0.00           H  
HETATM   71  H24 UNL     1       0.594  -0.901   2.879  1.00  0.00           H  
HETATM   72  H25 UNL     1      -0.088   0.239   1.697  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.113  -3.253   2.016  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.492  -3.671   0.867  1.00  0.00           H  
HETATM   75  H28 UNL     1       1.725  -2.832   2.405  1.00  0.00           H  
HETATM   76  H29 UNL     1      -0.577  -1.039  -2.180  1.00  0.00           H  
HETATM   77  H30 UNL     1       0.891   1.108  -1.681  1.00  0.00           H  
HETATM   78  H31 UNL     1       1.605  -0.137  -2.685  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.242  -0.556  -1.282  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.993   1.825   0.280  1.00  0.00           H  
HETATM   81  H34 UNL     1       2.264   2.394   1.365  1.00  0.00           H  
HETATM   82  H35 UNL     1       1.991   3.176  -0.197  1.00  0.00           H  
HETATM   83  H36 UNL     1       3.980   1.178  -2.316  1.00  0.00           H  
HETATM   84  H37 UNL     1       2.418   2.067  -2.281  1.00  0.00           H  
HETATM   85  H38 UNL     1       3.308   4.070  -1.594  1.00  0.00           H  
HETATM   86  H39 UNL     1       5.529   3.999  -2.585  1.00  0.00           H  
HETATM   87  H40 UNL     1       5.813   3.904  -0.726  1.00  0.00           H  
HETATM   88  H41 UNL     1       4.021   4.012   1.370  1.00  0.00           H  
HETATM   89  H42 UNL     1       5.350   2.850   2.331  1.00  0.00           H  
HETATM   90  H43 UNL     1       6.277   1.346   2.000  1.00  0.00           H  
HETATM   91  H44 UNL     1       6.877   2.916   1.447  1.00  0.00           H  
HETATM   92  H45 UNL     1       6.250   1.546  -1.667  1.00  0.00           H  
HETATM   93  H46 UNL     1       7.335   2.430  -0.581  1.00  0.00           H  
HETATM   94  H47 UNL     1       7.664   0.118  -0.858  1.00  0.00           H  
HETATM   95  H48 UNL     1       4.787   0.166  -0.403  1.00  0.00           H  
HETATM   96  H49 UNL     1       5.047  -0.254   1.772  1.00  0.00           H  
HETATM   97  H50 UNL     1       4.209   1.183   2.330  1.00  0.00           H  
HETATM   98  H51 UNL     1       3.144  -1.246   2.463  1.00  0.00           H  
HETATM   99  H52 UNL     1       2.176   0.231   2.374  1.00  0.00           H  
HETATM  100  H53 UNL     1       4.018  -2.000  -0.183  1.00  0.00           H  
HETATM  101  H54 UNL     1       3.260  -2.795   1.178  1.00  0.00           H  
HETATM  102  H55 UNL     1       2.546  -2.853  -0.549  1.00  0.00           H  
HETATM  103  H56 UNL     1      -2.051  -1.961  -1.003  1.00  0.00           H  
HETATM  104  H57 UNL     1      -0.954  -3.799  -1.729  1.00  0.00           H  
HETATM  105  H58 UNL     1      -0.169  -5.325  -0.516  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   46
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   21   45
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   58
CONECT   11   12
CONECT   12   13   15   59
CONECT   13   14   60   61
CONECT   14   62
CONECT   15   16   17   63
CONECT   16   64
CONECT   17   18   19   65
CONECT   18   66
CONECT   19   20   67
CONECT   20   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   25   43
CONECT   24   73   74   75
CONECT   25   26   26   45
CONECT   26   27   76
CONECT   27   28   77   78
CONECT   28   29   43   79
CONECT   29   30   31   40
CONECT   30   80   81   82
CONECT   31   32   83   84
CONECT   32   33   34   85
CONECT   33   86
CONECT   34   35   36   87
CONECT   35   88
CONECT   36   37   38   40
CONECT   37   89   90   91
CONECT   38   39   92   93
CONECT   39   94
CONECT   40   41   95
CONECT   41   42   96   97
CONECT   42   43   98   99
CONECT   43   44
CONECT   44  100  101  102
CONECT   45   46  103
CONECT   46   47  104
CONECT   47  105
END

HMDB0034504
     RDKit          3D
Sericoside
105110  0  0  0  0  0  0  0  0999 V2000
   -3.4599   -3.4341   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.2134   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -5.6736   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -4.0702    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -3.3392    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -2.0743    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -1.0874    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -1.4169    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    0.1827    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713    1.1634    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895    1.5904   -1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0878    2.2072   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    3.2355   -2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    3.7964   -2.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    2.8608   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7871    2.0602    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    3.3622    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    4.5760    0.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541    2.3709    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    1.8883    2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.4986    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.8375    1.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.5404    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.9229    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.6156   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.8906   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.0563   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -0.1255   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.2652   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.1680    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.8883   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    3.2049   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    3.3945   -2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    3.3841   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698    4.3166    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    2.0892    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    2.3277    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5473    1.6602   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    0.4789   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.9778    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074    0.3508    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.3968    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -0.9708    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -2.2555    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -2.4031   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -3.7906   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -4.8014    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -3.0910   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -2.5372   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -4.0935   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -6.3086   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -5.9435   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -5.9373   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -3.6305    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -5.0895    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -3.9895    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -2.9635    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    0.7158    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    1.4464   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.8341   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    4.0842   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7858    3.0765   -3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    3.7771   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    2.3334   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    3.5895    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0443    5.2114    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    2.8259    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.9528    2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -2.2219    3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -0.6769    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.9010    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.2388    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -3.2529    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -3.6715    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -2.8318    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.0391   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    1.1076   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1367   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -0.5557   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    1.8253    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    2.3939    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    3.1764   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.1783   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.0673   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    4.0702   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    3.9992   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    3.9045   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    4.0116    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    2.8504    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    1.3457    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    2.9157    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    1.5464   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    2.4298   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6641    0.1177   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.1657   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.2539    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    1.1832    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -1.2464    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.2306    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -1.9998   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -2.7946    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -2.8532   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.9611   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -3.7986   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -5.3245   -0.5162 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  1  0
 46  2  1  0
 45  6  1  0
 19 10  1  0
 43 23  1  0
 43 28  1  0
 40 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 46104  1  0
 47105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Epi-sericoside	HMDB
Arjunglucoside I	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	HMDB
Sericoside	MeSH

Chemical Formula

C₃₆H₅₈O₁₁

Average Molecular Weight

666.8391

Monoisotopic Molecular Weight

666.397912698

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

55306-04-2

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3

InChI Key

CMZFNIMQBCBHEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034504)

Source

Endogenous

Endogenous (HMDB: HMDB0034504)

Plant

Coffea (HMDB: HMDB0034504)

Animal

Animal (HMDB: HMDB0034504)

Exogenous

Food

Food (HMDB: HMDB0034504)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0034504)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034504)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034504)

Lipid metabolism pathway (HMDB: HMDB0034504)

Cellular process

Cell signaling (HMDB: HMDB0034504)

Biochemical process

Lipid transport (HMDB: HMDB0034504)

Role

Biological role

Energy source (HMDB: HMDB0034504)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034504)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 °C	Not Available
Boiling Point	778.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	14.75 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.356 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.84	ALOGPS
logP	0.82	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.63 m³·mol⁻¹	ChemAxon
Polarizability	72.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.484	31661259
DarkChem	[M-H]-	235.673	31661259
DeepCCS	[M-2H]-	287.809	30932474
DeepCCS	[M+Na]+	262.568	30932474
AllCCS	[M+H]+	249.4	32859911
AllCCS	[M+H-H2O]+	248.9	32859911
AllCCS	[M+NH4]+	249.9	32859911
AllCCS	[M+Na]+	250.0	32859911
AllCCS	[M-H]-	231.1	32859911
AllCCS	[M+Na-2H]-	235.3	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.34 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8439 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2940.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	153.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	487.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	656.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	228.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	977.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	553.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1589.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	284.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sericoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O	3176.7	Standard polar	33892256
Sericoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O	4757.4	Standard non polar	33892256
Sericoside	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O	5523.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sericoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Positive-QTOF	splash10-00ks-0200928000-55a4e06fb5b4fb99d8ab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Positive-QTOF	splash10-000i-0200913000-8bd841f2c889bf3bab99	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Positive-QTOF	splash10-000l-2301901000-07b8c9e32757a964ab11	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Positive-QTOF	splash10-00ks-0200928000-55a4e06fb5b4fb99d8ab	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Positive-QTOF	splash10-000i-0200913000-8bd841f2c889bf3bab99	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Positive-QTOF	splash10-000l-2301901000-07b8c9e32757a964ab11	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Negative-QTOF	splash10-00kr-0200649000-9f89f26858094685b6a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Negative-QTOF	splash10-0h2r-3400935000-6932a5c984fc320f75f0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Negative-QTOF	splash10-0kfx-9100750000-5b7b5bf47c5b476f399c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Negative-QTOF	splash10-00kr-0200649000-9f89f26858094685b6a1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Negative-QTOF	splash10-0h2r-3400935000-6932a5c984fc320f75f0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Negative-QTOF	splash10-0kfx-9100750000-5b7b5bf47c5b476f399c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Positive-QTOF	splash10-014j-0000319000-a654e1bf11a18c186a27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Positive-QTOF	splash10-000i-1400936000-d28ec9f294d134bc467e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Positive-QTOF	splash10-0pbi-9725730000-8f96174f5a9a83592f33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 10V, Negative-QTOF	splash10-014i-0000039000-8b841ca351f4726aa177	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 20V, Negative-QTOF	splash10-014i-0000129000-f0a3044691af9ce331bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sericoside 40V, Negative-QTOF	splash10-0zmr-4000961000-d2a1613f20c348c18e2b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013001

KNApSAcK ID

C00035163

Chemspider ID

57487328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14658049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1684061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Rode T, Frauen M, Muller BW, Dusing HJ, Schonrock U, Mundt C, Wenck H: Complex formation of sericoside with hydrophilic cyclodextrins: improvement of solubility and skin penetration in topical emulsion based formulations. Eur J Pharm Biopharm. 2003 Mar;55(2):191-8. [PubMed:12637096 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sericoside (HMDB0034504)

MOL for HMDB0034504 (Sericoside)

3D MOL for HMDB0034504 (Sericoside)

3D SDF for HMDB0034504 (Sericoside)

3D-SDF for HMDB0034504 (Sericoside)

PDB for HMDB0034504 (Sericoside)

3D PDB for HMDB0034504 (Sericoside)

SMILES for HMDB0034504 (Sericoside)

INCHI for HMDB0034504 (Sericoside)

Structure for HMDB0034504 (Sericoside)

3D Structure for HMDB0034504 (Sericoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra