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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:48:07 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036639

Secondary Accession Numbers

HMDB36639

Metabolite Identification

Common Name

Glyyunnansapogenin B

Description

Glyyunnansapogenin B 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 Glyyunnansapogenin B.

Structure

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


  Mrv0541 01101308212D          

 36 40  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
 19 31  1  1  0  0  0
 24 32  1  0  0  0  0
 15 33  1  1  0  0  0
 22 34  1  6  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
M  END

HMDB0036639
     RDKit          3D
Glyyunnansapogenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.0151    1.0935    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.5210    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6384    1.5023   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    1.3639    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.5542    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.7179   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    1.8758   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6732   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    1.0434   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.6113   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.7642    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.6464   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.4628   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.4302   -0.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6817   -1.2595    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.2307    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6167   -2.2673   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.7046    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.9727    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -2.9680    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.1233    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8500    0.4831    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.1262    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.9079   -0.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2529    1.0043   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.0550   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.9658    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6752    0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4145    0.4062    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.6855   -0.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0767   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.7800    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -1.9856    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.7956    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2820   -0.8646   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.1819    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    0.9260    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.5525    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.5358   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    1.2765   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    2.0971    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.5845    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    2.6778   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.5606   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    2.0596    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    2.8134   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.4896   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    2.1078   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    0.6045   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.9846   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -2.7535   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.8277    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -2.5314   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0164   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.3307    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.9545    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.8007   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -2.3313   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -3.2268   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.6915    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.1270   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.1877    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.9206    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.1342    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.4530   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    0.0089   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.7021   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.9546   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    2.3752   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.2320    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6343    0.3869    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2336   -0.8331   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
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 18 20  1  0
 16 21  1  0
 21 22  1  0
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 28 29  1  1
 10 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 30  5  1  0
 28  8  1  0
 28 13  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
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 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END


  Mrv0541 01101308212D          

 36 40  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    4.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
  4 25  1  6  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
 19 31  1  1  0  0  0
 24 32  1  0  0  0  0
 15 33  1  1  0  0  0
 22 34  1  6  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036639

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
ZXWLSOQCDSAYHO-DKLPYYDQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53807169180516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,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-2-carboxylic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.083251209666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.281859515763419

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4785555772688515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
136.9147

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036639
     RDKit          3D
Glyyunnansapogenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.0151    1.0935    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.5210    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6384    1.5023   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    1.3639    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.5542    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.7179   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    1.8758   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6732   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    1.0434   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.6113   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.7642    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.6464   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.4628   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.4302   -0.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6817   -1.2595    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.2307    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6167   -2.2673   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.7046    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.9727    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -2.9680    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.1233    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8500    0.4831    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.1262    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.9079   -0.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2529    1.0043   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.0550   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.9658    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6752    0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4145    0.4062    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.6855   -0.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0767   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.7800    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -1.9856    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.7956    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2820   -0.8646   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.1819    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    0.9260    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.5525    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.5358   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    1.2765   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    2.0971    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.5845    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    2.6778   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.5606   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    2.0596    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    2.8134   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.4896   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    2.1078   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    0.6045   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.9846   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -2.7535   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.8277    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -2.5314   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0164   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.3307    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.9545    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.8007   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -2.3313   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -3.2268   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.6915    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.1270   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.1877    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.9206    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.1342    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.4530   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    0.0089   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.7021   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.9546   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    2.3752   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.2320    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.8205    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.3869    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.2191    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.5063    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.2516   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0395   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.2837   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -2.7515    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.3696    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -2.7861    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -2.4767    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -0.8282    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.8331   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 10 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 30  5  1  0
 28  8  1  0
 28 13  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.902   1.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.235   0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.235  -0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.902  -1.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.568  -0.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.568   0.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.234   1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.234  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.901  -0.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.901   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.901   3.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.234   2.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.567   1.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.567   2.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.767   3.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.767   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.100   1.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.100   2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.100   6.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.767   5.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.434   3.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.434   5.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.569  -1.676   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.902  -3.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.235  -2.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.568   2.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.901   2.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.567  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.434   2.174   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.100   7.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.767   6.794   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.568  -3.986   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.767   2.174   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0       4.768   6.024   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.434   8.334   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.767   8.334   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   28                                             
CONECT   14   11   13   15                                                  
CONECT   15   14   18   20   33                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   30   31                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19   34                                                  
CONECT   23    3                                                            
CONECT   24    4   32                                                       
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   19   35   36                                                  
CONECT   31   19                                                            
CONECT   32   24                                                            
CONECT   33   15                                                            
CONECT   34   22                                                            
CONECT   35   30                                                            
CONECT   36   30                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0036639
HETATM    1  C1  UNL     1      -5.015   1.094   2.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.794   0.521   0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.638   1.502  -0.246  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.942   1.364   0.267  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.367   0.554   0.276  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.862   1.718  -0.503  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.398   1.876  -0.142  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.577   0.673  -0.508  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.023   1.043  -1.911  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.296  -0.611  -0.579  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.537  -1.764   0.119  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.905  -1.646  -0.225  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.520  -0.463  -0.132  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.943  -0.430  -0.490  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.682  -1.260   0.547  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.188  -1.231   0.375  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.617  -2.267  -0.677  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.755  -1.705   1.650  1.00  0.00           C  
HETATM   19  O2  UNL     1       6.502  -0.973   2.317  1.00  0.00           O  
HETATM   20  O3  UNL     1       5.451  -2.968   2.100  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.712   0.123   0.056  1.00  0.00           C  
HETATM   22  O4  UNL     1       6.850   0.483   0.771  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.613   1.126   0.333  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.512   0.908  -0.716  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.253   1.004  -2.062  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.579   2.055  -0.673  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.441   1.966   0.266  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.688   0.675   0.335  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.415   0.406   1.813  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.760  -0.686  -0.361  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.504  -1.077  -1.652  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.146  -1.780   0.646  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.628  -1.986   0.739  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.485  -0.796   0.538  1.00  0.00           C  
HETATM   35  O5  UNL     1      -6.282  -0.865  -0.630  1.00  0.00           O  
HETATM   36  H1  UNL     1      -4.803   2.182   1.955  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.095   0.926   2.217  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.414   0.553   2.741  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.342   2.536  -0.032  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.676   1.276  -1.298  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.187   2.097   0.868  1.00  0.00           H  
HETATM   42  H7  UNL     1      -2.822   0.584   1.274  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.339   2.678  -0.306  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.891   1.561  -1.605  1.00  0.00           H  
HETATM   45  H10 UNL     1      -1.338   2.060   0.936  1.00  0.00           H  
HETATM   46  H11 UNL     1      -1.103   2.813  -0.673  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.889   0.490  -2.122  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.037   2.108  -2.106  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.801   0.604  -2.607  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.150  -0.985  -1.655  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.871  -2.753  -0.321  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.757  -1.828   1.177  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.436  -2.531  -0.546  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.044  -1.016  -1.453  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.407  -2.331   0.454  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.423  -0.955   1.580  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.469  -1.801  -1.221  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.791  -2.331  -1.428  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.872  -3.227  -0.229  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.010  -3.692   1.561  1.00  0.00           H  
HETATM   61  H26 UNL     1       6.009   0.127  -1.015  1.00  0.00           H  
HETATM   62  H27 UNL     1       6.683   1.188   1.433  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.232   0.921   1.353  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.041   2.134   0.272  1.00  0.00           H  
HETATM   65  H30 UNL     1       3.570   1.453  -2.826  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.524   0.009  -2.440  1.00  0.00           H  
HETATM   67  H32 UNL     1       5.113   1.702  -1.980  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.195   2.955  -0.348  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.299   2.375  -1.722  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.859   2.232   1.289  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.764   2.820   0.059  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.634   0.387   2.082  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.858   1.219   2.468  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.973  -0.506   2.179  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.048  -0.252  -2.098  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.010  -2.040  -1.582  1.00  0.00           H  
HETATM   77  H42 UNL     1      -2.684  -1.284  -2.415  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.714  -2.752   0.423  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.830  -1.370   1.645  1.00  0.00           H  
HETATM   80  H45 UNL     1      -4.998  -2.786   0.029  1.00  0.00           H  
HETATM   81  H46 UNL     1      -4.791  -2.477   1.749  1.00  0.00           H  
HETATM   82  H47 UNL     1      -6.263  -0.828   1.365  1.00  0.00           H  
HETATM   83  H48 UNL     1      -7.234  -0.833  -0.472  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    5   34
CONECT    3    4   39   40
CONECT    4   41
CONECT    5    6   30   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   10   28
CONECT    9   47   48   49
CONECT   10   11   30   50
CONECT   11   12   51   52
CONECT   12   13   13   53
CONECT   13   14   28
CONECT   14   15   24   54
CONECT   15   16   55   56
CONECT   16   17   18   21
CONECT   17   57   58   59
CONECT   18   19   19   20
CONECT   20   60
CONECT   21   22   23   61
CONECT   22   62
CONECT   23   24   63   64
CONECT   24   25   26
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29
CONECT   29   72   73   74
CONECT   30   31   32
CONECT   31   75   76   77
CONECT   32   33   78   79
CONECT   33   34   80   81
CONECT   34   35   82
CONECT   35   83
END

HMDB0036639
     RDKit          3D
Glyyunnansapogenin B
 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.0151    1.0935    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.5210    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6384    1.5023   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    1.3639    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.5542    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.7179   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    1.8758   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.6732   -0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228    1.0434   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.6113   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.7642    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.6464   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.4628   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -0.4302   -0.4902 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6817   -1.2595    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   -1.2307    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6167   -2.2673   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.7046    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.9727    2.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -2.9680    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    0.1233    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8500    0.4831    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.1262    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    0.9079   -0.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2529    1.0043   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.0550   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.9658    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6752    0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4145    0.4062    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.6855   -0.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5038   -1.0767   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1462   -1.7800    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -1.9856    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.7956    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2820   -0.8646   -0.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    2.1819    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    0.9260    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    0.5525    2.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.5358   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765    1.2765   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    2.0971    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    0.5845    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    2.6778   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    1.5606   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    2.0596    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    2.8134   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.4896   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373    2.1078   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    0.6045   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.9846   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -2.7535   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.8277    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -2.5314   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0164   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -2.3307    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.9545    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -1.8007   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -2.3313   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -3.2268   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -3.6915    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0093    0.1270   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828    1.1877    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.9206    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.1342    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.4530   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    0.0089   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.7021   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.9546   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    2.3752   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.2320    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    2.8205    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.3869    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.2191    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.5063    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485   -0.2516   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.0395   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.2837   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -2.7515    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.3696    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -2.7861    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -2.4767    1.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2629   -0.8282    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.8331   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  1
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 10 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 30  5  1  0
 28  8  1  0
 28 13  1  0
 24 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  6
 15 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  1
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 beta,21 alpha,24-Trihydroxyolean-12-en-30-Oic acid	MeSH
Liquiridiolic acid	HMDB
(2S,3R,4AS,6as,6BR,9S,10S,12ar,14BR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,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-2-carboxylate	Generator
Glyyunnansapogenin b	MeSH

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,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-2-carboxylic acid

Traditional Name

(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

20528-70-5

SMILES

[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1

InChI Key

ZXWLSOQCDSAYHO-DKLPYYDQSA-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
Steroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036639)

Source

Endogenous

Endogenous (HMDB: HMDB0036639)

Plant

Plant (HMDB: HMDB0036639)

Animal

Animal (HMDB: HMDB0036639)

Exogenous

Food

Food (HMDB: HMDB0036639)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036639)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036639)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036639)

Lipid metabolism pathway (HMDB: HMDB0036639)

Cellular process

Cell signaling (HMDB: HMDB0036639)

Biochemical process

Lipid transport (HMDB: HMDB0036639)

Role

Biological role

Energy source (HMDB: HMDB0036639)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036639)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	285 - 287 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.056 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	4.8	ALOGPS
logP	4.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.91 m³·mol⁻¹	ChemAxon
Polarizability	56.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	250.094	30932474
DeepCCS	[M+Na]+	224.643	30932474
AllCCS	[M+H]+	219.3	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.1	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyyunnansapogenin B	[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O	3121.1	Standard polar	33892256
Glyyunnansapogenin B	[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O	3813.8	Standard non polar	33892256
Glyyunnansapogenin B	[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O	4259.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyyunnansapogenin B,1TMS,isomer #1	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4062.9	Semi standard non polar	33892256
Glyyunnansapogenin B,1TMS,isomer #2	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	4046.9	Semi standard non polar	33892256
Glyyunnansapogenin B,1TMS,isomer #3	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4015.6	Semi standard non polar	33892256
Glyyunnansapogenin B,1TMS,isomer #4	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4002.6	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #1	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3991.2	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #2	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3997.3	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #3	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	4032.0	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #4	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3999.3	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #5	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3983.1	Semi standard non polar	33892256
Glyyunnansapogenin B,2TMS,isomer #6	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3942.4	Semi standard non polar	33892256
Glyyunnansapogenin B,3TMS,isomer #1	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	3909.3	Semi standard non polar	33892256
Glyyunnansapogenin B,3TMS,isomer #2	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3979.5	Semi standard non polar	33892256
Glyyunnansapogenin B,3TMS,isomer #3	C[C@@]1(CO)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3958.2	Semi standard non polar	33892256
Glyyunnansapogenin B,3TMS,isomer #4	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3927.3	Semi standard non polar	33892256
Glyyunnansapogenin B,4TMS,isomer #1	C[C@@]1(CO[Si](C)(C)C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C	3901.1	Semi standard non polar	33892256
Glyyunnansapogenin B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2C[C@]1(C)C(=O)O	4302.7	Semi standard non polar	33892256
Glyyunnansapogenin B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4C[C@](C)(C(=O)O)[C@H](O)C[C@]4(C)CC[C@]23C)[C@@]1(C)CO	4271.0	Semi standard non polar	33892256
Glyyunnansapogenin B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4247.3	Semi standard non polar	33892256
Glyyunnansapogenin B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O	4266.8	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2[C@@H]4C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)CC[C@]23C)[C@@]1(C)CO	4452.9	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4419.4	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C	4467.4	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O	4467.1	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	4427.0	Semi standard non polar	33892256
Glyyunnansapogenin B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4390.3	Semi standard non polar	33892256
Glyyunnansapogenin B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@@]1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@H]1O[Si](C)(C)C(C)(C)C	4610.4	Semi standard non polar	33892256
Glyyunnansapogenin B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	4575.9	Semi standard non polar	33892256
Glyyunnansapogenin B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O	4545.3	Semi standard non polar	33892256
Glyyunnansapogenin B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@]1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@](C)(C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[Si](C)(C)C(C)(C)C	4560.4	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 - Glyyunnansapogenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-0007900000-a35a237090c5f17b64b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyyunnansapogenin B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-1000719000-f586ce4f83b4ad06f3f5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyyunnansapogenin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Glyyunnansapogenin B 10V, Positive-QTOF	splash10-0fk9-0000900000-bc2d426662900f6d533b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 20V, Positive-QTOF	splash10-0uk9-0000900000-bbeccd8f9acaf4acb02f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 40V, Positive-QTOF	splash10-0ge9-1219600000-08f4900492a459957a12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 10V, Negative-QTOF	splash10-000i-0000900000-48a8a61d8bf63838b174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 20V, Negative-QTOF	splash10-00p3-0000900000-e06b914a366db38fb268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 40V, Negative-QTOF	splash10-03di-0000900000-d9f5a11ef7ccfe64b725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 10V, Negative-QTOF	splash10-000i-0000900000-35fa49cd9f70a0981bab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 20V, Negative-QTOF	splash10-01ri-0000900000-5817d74f858e05a22617	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 40V, Negative-QTOF	splash10-01t9-1000900000-7528b4a6ec19d641d729	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 10V, Positive-QTOF	splash10-0fe0-0000900000-952bc62cd8fd2216c336	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 20V, Positive-QTOF	splash10-0fi9-0133900000-465bebf99b06f305664a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyyunnansapogenin B 40V, Positive-QTOF	splash10-0ap0-2906000000-7d93163b3f7bab8f8a2f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015559

KNApSAcK ID

Not Available

Chemspider ID

35014175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752021

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856161

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 Glyyunnansapogenin B (HMDB0036639)

MOL for HMDB0036639 (Glyyunnansapogenin B)

3D MOL for HMDB0036639 (Glyyunnansapogenin B)

3D SDF for HMDB0036639 (Glyyunnansapogenin B)

3D-SDF for HMDB0036639 (Glyyunnansapogenin B)

PDB for HMDB0036639 (Glyyunnansapogenin B)

3D PDB for HMDB0036639 (Glyyunnansapogenin B)

SMILES for HMDB0036639 (Glyyunnansapogenin B)

INCHI for HMDB0036639 (Glyyunnansapogenin B)

Structure for HMDB0036639 (Glyyunnansapogenin B)

3D Structure for HMDB0036639 (Glyyunnansapogenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra