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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:05 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041185

Secondary Accession Numbers

HMDB41185

Metabolite Identification

Common Name

(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]

Description

(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside].

Structure

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


  Mrv0541 02241209322D          

 54 61  0  0  0  0            999 V2000
    0.4716   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980    2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  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
 39 47  1  0  0  0  0
 40 41  1  0  0  0  0
 40 51  1  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  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  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

HMDB0041185
     RDKit          3D
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]
116123  0  0  0  0  0  0  0  0999 V2000
  -10.2645    3.2011   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    2.9903   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249    3.9251   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    1.6922   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214    1.3907    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460    0.4336    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    0.9568    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.9723    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    1.5566   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    1.4695   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    0.2177   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.5166   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.8622   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -0.1702    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.0662    1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.9448    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.1452    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.5307    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -2.3306   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -2.1003   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -2.0852   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.6705   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.9335   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -1.3490    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.1343    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.5503    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.0547    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.6568   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5373    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -2.0182   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -1.2412   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.4534   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5465   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870   -0.0200    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141    0.4413   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.9145   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    2.6789    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.5055   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811    1.5124   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414    0.9849    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    1.1771    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.1913    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -0.5760   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.9057   -2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -0.4795   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -1.0765   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    1.0161   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    1.2813   -2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994   -0.5661    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8825   -1.4091    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1695   -0.6278    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2793   -0.4759   -0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9347    0.7365    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0955    0.2856   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -0.4791   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.2299    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.7453    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.4745    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.7475    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -3.8485    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -2.7731    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -3.5592    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.6686    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.8217   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -2.7845    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0328    0.1526    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.4252   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6488   -1.9230    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5954   -0.1422   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9585    2.0963   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550    3.1101   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097    3.5467    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4371    2.0424    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529    3.0631   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    3.2657   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    1.9475    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    1.8201    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    0.2200    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    1.7345    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209322D          

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M  END
> <DATABASE_ID>
HMDB0041185

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3

> <INCHI_KEY>
LYOWCAVVHJOCKI-UHFFFAOYSA-N

> <FORMULA>
C40H62O14

> <MOLECULAR_WEIGHT>
766.9119

> <EXACT_MASS>
766.413956692

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.96675031881887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.9394234530000025

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.762843083330097

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.115091252114192

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527302526518267

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
188.09880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041185
     RDKit          3D
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]
116123  0  0  0  0  0  0  0  0999 V2000
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    4.6488   -1.9230    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -3.1090   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.9155   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336   -1.9132    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707   -1.1420   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418    0.1231    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954   -0.1422   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    0.2130   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6097    3.5467    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7529    3.0631   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4607    1.9475    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    1.8201    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    0.2200    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    1.7345    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -0.6103    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -0.1584   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -2.4335   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3347    1.4736   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166    1.6795   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7884   -0.3193    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.880  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.452  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.452  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.880  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.215  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.550  -3.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.882  -0.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.217  -0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.680  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.586   0.715   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.051   1.190   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.786  -3.135   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.121  -2.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.121  -0.825   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.786  -0.055   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.550  -4.675   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.111   4.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.586   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.680   1.960   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.217   1.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.378   3.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.882   2.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.550   1.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.550  -0.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.215  -0.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.215   0.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.789   5.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.544   4.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.135   5.168   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.890   4.262   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.051   2.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.458   2.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.703   3.014   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.453  -3.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.788  -2.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.120  -3.135   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.455  -2.365   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.790  -3.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.122  -2.365   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.456  -3.135   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.789  -2.365   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.120  -0.055   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.788  -0.825   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.453  -0.055   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.453   1.485   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.790  -4.675   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.122  -5.445   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.456  -4.675   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.789  -5.445   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -11.122  -0.825   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.210   0.263   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -11.812   1.752   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -13.699  -0.135   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   32                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15                                                            
CONECT   17    6                                                            
CONECT   18   19                                                            
CONECT   19   18   20   32                                                  
CONECT   20   11   19   21                                                  
CONECT   21    9   20   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25    8   24   26                                                  
CONECT   26    1    5   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   12   19   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   14   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   51                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   36   43   45                                                  
CONECT   45   15   44   46                                                  
CONECT   46   45                                                            
CONECT   47   39   48                                                       
CONECT   48   47   49                                                       
CONECT   49   41   48   50                                                  
CONECT   50   49                                                            
CONECT   51   40   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

COMPND    HMDB0041185
HETATM    1  C1  UNL     1     -10.264   3.201  -2.233  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.617   2.990  -0.913  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.225   3.925  -0.166  1.00  0.00           O  
HETATM    4  O2  UNL     1      -9.420   1.692  -0.455  1.00  0.00           O  
HETATM    5  C3  UNL     1      -8.821   1.391   0.771  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.646   0.434   0.695  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.462   0.957   0.866  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.302   0.972   0.328  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.973   1.557  -0.997  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.591   1.470  -1.252  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.126   0.218  -1.483  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.843  -0.517  -0.350  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.521  -0.862  -0.154  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.928  -0.170   1.057  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.172  -1.066   1.971  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.843  -1.945   1.306  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.010  -3.145   2.268  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.250  -2.531   0.059  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.252  -2.331  -0.027  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.860  -2.100  -1.198  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.194  -2.085  -2.210  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.285  -1.670  -1.312  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.971  -1.934  -0.020  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.191  -1.349   1.175  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.280   0.134   1.043  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.725   0.550   1.244  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.644  -0.055   0.234  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.515   0.657  -1.064  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.351  -1.537   0.160  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.414  -2.018  -0.750  1.00  0.00           C  
HETATM   31  C25 UNL     1       6.613  -1.241  -0.237  1.00  0.00           C  
HETATM   32  O7  UNL     1       7.186  -0.453  -1.202  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.906   0.546  -0.498  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.187  -0.020   0.016  1.00  0.00           C  
HETATM   35  C28 UNL     1      10.414   0.441  -0.726  1.00  0.00           C  
HETATM   36  C29 UNL     1      10.438   1.914  -0.973  1.00  0.00           C  
HETATM   37  C30 UNL     1      11.192   2.679   0.083  1.00  0.00           C  
HETATM   38  C31 UNL     1       9.039   2.505  -1.052  1.00  0.00           C  
HETATM   39  O8  UNL     1       8.181   1.512  -1.440  1.00  0.00           O  
HETATM   40  C32 UNL     1       6.941   0.985   0.581  1.00  0.00           C  
HETATM   41  C33 UNL     1       7.653   1.177   1.930  1.00  0.00           C  
HETATM   42  C34 UNL     1       6.066  -0.191   0.735  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.952  -0.576  -2.420  1.00  0.00           C  
HETATM   44  O9  UNL     1      -3.548  -1.906  -2.517  1.00  0.00           O  
HETATM   45  C36 UNL     1      -5.450  -0.480  -2.197  1.00  0.00           C  
HETATM   46  O10 UNL     1      -6.094  -1.077  -3.266  1.00  0.00           O  
HETATM   47  C37 UNL     1      -5.723   1.016  -2.149  1.00  0.00           C  
HETATM   48  O11 UNL     1      -7.040   1.281  -2.141  1.00  0.00           O  
HETATM   49  O12 UNL     1      -7.899  -0.566   1.730  1.00  0.00           O  
HETATM   50  C38 UNL     1      -8.882  -1.409   1.264  1.00  0.00           C  
HETATM   51  C39 UNL     1     -10.170  -0.628   0.953  1.00  0.00           C  
HETATM   52  O13 UNL     1     -10.279  -0.476  -0.412  1.00  0.00           O  
HETATM   53  C40 UNL     1      -9.935   0.737   1.608  1.00  0.00           C  
HETATM   54  O14 UNL     1      -9.596   0.596   2.930  1.00  0.00           O  
HETATM   55  H1  UNL     1     -11.287   2.770  -2.206  1.00  0.00           H  
HETATM   56  H2  UNL     1      -9.701   2.672  -3.014  1.00  0.00           H  
HETATM   57  H3  UNL     1     -10.382   4.283  -2.463  1.00  0.00           H  
HETATM   58  H4  UNL     1      -8.522   2.305   1.328  1.00  0.00           H  
HETATM   59  H5  UNL     1      -7.771  -0.193  -0.205  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.539   1.425   1.097  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.902  -0.122   0.361  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.197   2.663  -0.939  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.096   0.286  -2.004  1.00  0.00           H  
HETATM   64  H10 UNL     1      -0.955  -0.479  -1.024  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.796   0.230   1.668  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.401   0.745   0.728  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.221  -0.475   2.798  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.944  -1.747   2.442  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.670  -3.849   1.712  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.445  -2.773   3.197  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.009  -3.559   2.363  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.358  -3.669   0.051  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.575  -2.822  -0.982  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.769  -2.784   0.848  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.292  -0.662  -1.695  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.780  -2.331  -2.082  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.898  -3.044   0.152  1.00  0.00           H  
HETATM   78  H24 UNL     1       2.848  -1.613   2.059  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.715   0.682   1.850  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.905   0.411   0.038  1.00  0.00           H  
HETATM   81  H27 UNL     1       3.826   1.654   1.315  1.00  0.00           H  
HETATM   82  H28 UNL     1       4.033   0.153   2.248  1.00  0.00           H  
HETATM   83  H29 UNL     1       5.323   1.425  -1.230  1.00  0.00           H  
HETATM   84  H30 UNL     1       3.574   1.284  -1.106  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.582   0.005  -1.967  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.649  -1.923   1.190  1.00  0.00           H  
HETATM   87  H33 UNL     1       5.612  -3.109  -0.541  1.00  0.00           H  
HETATM   88  H34 UNL     1       5.240  -1.916  -1.814  1.00  0.00           H  
HETATM   89  H35 UNL     1       7.334  -1.913   0.286  1.00  0.00           H  
HETATM   90  H36 UNL     1       9.171  -1.142  -0.125  1.00  0.00           H  
HETATM   91  H37 UNL     1       9.342   0.123   1.098  1.00  0.00           H  
HETATM   92  H38 UNL     1      10.595  -0.142  -1.656  1.00  0.00           H  
HETATM   93  H39 UNL     1      11.296   0.213  -0.057  1.00  0.00           H  
HETATM   94  H40 UNL     1      10.958   2.096  -1.945  1.00  0.00           H  
HETATM   95  H41 UNL     1      12.155   3.110  -0.299  1.00  0.00           H  
HETATM   96  H42 UNL     1      10.610   3.547   0.478  1.00  0.00           H  
HETATM   97  H43 UNL     1      11.437   2.042   0.951  1.00  0.00           H  
HETATM   98  H44 UNL     1       8.753   3.063  -0.155  1.00  0.00           H  
HETATM   99  H45 UNL     1       9.033   3.266  -1.889  1.00  0.00           H  
HETATM  100  H46 UNL     1       6.461   1.947   0.373  1.00  0.00           H  
HETATM  101  H47 UNL     1       8.525   1.820   1.873  1.00  0.00           H  
HETATM  102  H48 UNL     1       7.817   0.220   2.454  1.00  0.00           H  
HETATM  103  H49 UNL     1       6.908   1.734   2.573  1.00  0.00           H  
HETATM  104  H50 UNL     1       6.000  -0.610   1.757  1.00  0.00           H  
HETATM  105  H51 UNL     1      -3.744  -0.158  -3.462  1.00  0.00           H  
HETATM  106  H52 UNL     1      -4.018  -2.433  -1.799  1.00  0.00           H  
HETATM  107  H53 UNL     1      -5.730  -0.956  -1.263  1.00  0.00           H  
HETATM  108  H54 UNL     1      -5.932  -0.523  -4.084  1.00  0.00           H  
HETATM  109  H55 UNL     1      -5.335   1.474  -3.129  1.00  0.00           H  
HETATM  110  H56 UNL     1      -7.417   1.679  -2.955  1.00  0.00           H  
HETATM  111  H57 UNL     1      -9.182  -2.063   2.134  1.00  0.00           H  
HETATM  112  H58 UNL     1      -8.611  -2.070   0.446  1.00  0.00           H  
HETATM  113  H59 UNL     1     -11.068  -1.126   1.333  1.00  0.00           H  
HETATM  114  H60 UNL     1     -10.472  -1.346  -0.814  1.00  0.00           H  
HETATM  115  H61 UNL     1     -10.836   1.344   1.425  1.00  0.00           H  
HETATM  116  H62 UNL     1      -9.788  -0.319   3.243  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   53   58
CONECT    6    7   49   59
CONECT    7    8
CONECT    8    9   60   61
CONECT    9   10   47   62
CONECT   10   11
CONECT   11   12   43   63
CONECT   12   13
CONECT   13   14   19   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   18   24
CONECT   17   69   70   71
CONECT   18   19   20   72
CONECT   19   73   74
CONECT   20   21   21   22
CONECT   22   23   75   76
CONECT   23   24   29   77
CONECT   24   25   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   29   42
CONECT   28   83   84   85
CONECT   29   30   86
CONECT   30   31   87   88
CONECT   31   32   42   89
CONECT   32   33
CONECT   33   34   39   40
CONECT   34   35   90   91
CONECT   35   36   92   93
CONECT   36   37   38   94
CONECT   37   95   96   97
CONECT   38   39   98   99
CONECT   40   41   42  100
CONECT   41  101  102  103
CONECT   42  104
CONECT   43   44   45  105
CONECT   44  106
CONECT   45   46   47  107
CONECT   46  108
CONECT   47   48  109
CONECT   48  110
CONECT   49   50
CONECT   50   51  111  112
CONECT   51   52   53  113
CONECT   52  114
CONECT   53   54  115
CONECT   54  116
END

HMDB0041185
     RDKit          3D
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]
116123  0  0  0  0  0  0  0  0999 V2000
  -10.2645    3.2011   -2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    2.9903   -0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2249    3.9251   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    1.6922   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8214    1.3907    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460    0.4336    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4620    0.9568    0.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020    0.9723    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    1.5566   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    1.4695   -1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    0.2177   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.5166   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.8622   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -0.1702    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.0662    1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.9448    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.1452    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -2.5307    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -2.3306   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -2.1003   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -2.0852   -2.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.6705   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.9335   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907   -1.3490    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.1343    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.5503    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.0547    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.6568   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.5373    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -2.0182   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -1.2412   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863   -0.4534   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9065    0.5465   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870   -0.0200    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141    0.4413   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.9145   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    2.6789    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.5055   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811    1.5124   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414    0.9849    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    1.1771    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663   -0.1913    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -0.5760   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -1.9057   -2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -0.4795   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0941   -1.0765   -3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7234    1.0161   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402    1.2813   -2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994   -0.5661    1.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8825   -1.4091    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1695   -0.6278    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2793   -0.4759   -0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9347    0.7365    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5956    0.5956    2.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2871    2.7701   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7008    2.6719   -3.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3820    4.2826   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224    2.3049    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -0.1929   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    1.4246    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -0.1218    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    2.6634   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.2856   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -0.4791   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963    0.2299    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.7453    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.4745    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.7475    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -3.8485    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -2.7731    3.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -3.5592    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.6686    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.8217   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -2.7845    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -0.6620   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -2.3308   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -3.0441    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.6129    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.6820    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.4111    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    1.6544    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    0.1526    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.4252   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.2843   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.0050   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -1.9230    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -3.1090   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.9155   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336   -1.9132    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707   -1.1420   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3418    0.1231    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954   -0.1422   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956    0.2130   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    2.0963   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1550    3.1101   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097    3.5467    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4371    2.0424    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529    3.0631   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    3.2657   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    1.9475    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    1.8201    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    0.2200    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077    1.7345    2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -0.6103    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -0.1584   -3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -2.4335   -1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7300   -0.9565   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -0.5230   -4.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    1.4736   -3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4166    1.6795   -2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823   -2.0634    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109   -2.0702    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0685   -1.1255    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4725   -1.3463   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8357    1.3437    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7884   -0.3193    3.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₀H₆₂O₁₄

Average Molecular Weight

766.9119

Monoisotopic Molecular Weight

766.413956692

IUPAC Name

4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3

InChI Key

LYOWCAVVHJOCKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oxosteroid
6-oxosteroid
Disaccharide
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041185)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041185)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041185)

Source

Endogenous

Endogenous (HMDB: HMDB0041185)

Plant

Plant (HMDB: HMDB0041185)

Animal

Animal (HMDB: HMDB0041185)

Exogenous

Food

Food (HMDB: HMDB0041185)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Exogenous (HMDB: HMDB0041185)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041185)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041185)

Lipid metabolism pathway (HMDB: HMDB0041185)

Cellular process

Cell signaling (HMDB: HMDB0041185)

Biochemical process

Lipid transport (HMDB: HMDB0041185)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041185)

Molecular messenger

Signaling molecule (HMDB: HMDB0041185)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041185)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.096 g/L	ALOGPS
logP	1.56	ALOGPS
logP	1.94	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	188.1 m³·mol⁻¹	ChemAxon
Polarizability	83.97 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.991	31661259
DarkChem	[M-H]-	253.267	31661259
DeepCCS	[M-2H]-	302.573	30932474
DeepCCS	[M+Na]+	277.135	30932474
AllCCS	[M+H]+	263.2	32859911
AllCCS	[M+H-H2O]+	263.1	32859911
AllCCS	[M+NH4]+	263.2	32859911
AllCCS	[M+Na]+	263.2	32859911
AllCCS	[M-H]-	239.3	32859911
AllCCS	[M+Na-2H]-	244.6	32859911
AllCCS	[M+HCOO]-	250.4	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.	5.8 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	98.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3870.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	630.3 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	691.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	199.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1303.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	667.1 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	1987.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	532.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	214.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	191.9 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	31.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]	CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1	3885.7	Standard polar	33892256
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]	CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1	4780.4	Standard non polar	33892256
(3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside]	CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1	5719.8	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 - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] GC-MS (TBDMS_1_7) - 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 - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-07cs-6000811900-a2b3dfff0d5c5cc962f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-00lr-4142920100-9e763c29e2155f8305e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0159-9132500100-b0f26dcd6cc305df36d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-066r-9410411700-0dae4e86daacd11bfe26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0a6r-9302500200-3992458d110a26f1c430	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-9001200000-4ef7ae9f83cdf06fe94b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-014i-0000020900-1a040c74ce20e847031c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-02td-0201644900-5ad106e518328b5e0463	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-00ry-2910722200-e1c21484e73f3e5b5854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-014i-1100000900-9fcd6a83fe22d304083d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0006-6210149700-0f402a4d32754ce1a434	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-052f-9200033300-5add54c684a279e2d032	2021-09-24	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

FDB021081

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74029744

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] (HMDB0041185)

MOL for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

3D MOL for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

3D SDF for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

3D-SDF for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

PDB for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

3D PDB for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

SMILES for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

INCHI for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

Structure for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

3D Structure for HMDB0041185 ((3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra