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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:25 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034565

Secondary Accession Numbers

HMDB34565

Metabolite Identification

Common Name

Secaloside A

Description

Secaloside A belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on Secaloside A.

Structure

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


  Mrv0541 02241210482D          

 71 79  0  0  0  0            999 V2000
   -7.7530   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7530   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0395   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -0.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    0.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -3.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785   -1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7149    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    3.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    2.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    3.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  1  0  0  0  0
 36 46  2  0  0  0  0
 36 47  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 54  1  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 71  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 66  1  0  0  0  0
 60 61  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 69 71  1  0  0  0  0
M  END

HMDB0034565
     RDKit          3D
Secaloside A
122130  0  0  0  0  0  0  0  0999 V2000
   -0.5727   -1.6365   -8.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.7216   -7.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -2.6368   -6.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4441   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.2996   -4.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.0224   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.0447   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -0.1422   -3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -0.0178   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.2175   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.0440   -1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2698   -1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.3247   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -0.3707    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971   -0.5129    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8402   -1.6438    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -2.6150    1.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -1.8424    2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673   -1.3857    3.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708   -1.7124    4.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0652   -2.8852    4.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   -0.5156    4.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5179    0.5448    4.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217    1.9243    4.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    2.7942    3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    2.3448    3.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    0.9791    3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2193    0.0969    3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965   -1.0567   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -1.1659   -0.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.2917   -2.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    1.3329   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    0.3357   -2.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    1.6258   -3.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.2946   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.4423    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.4792   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    0.3561   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.4996   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.3551   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -1.4216   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.2333    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    0.7015    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8569    1.8536    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107    2.6146    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518    0.9305   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487    1.4474   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0103    0.6360   -3.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -0.1134   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -1.3226   -3.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656    0.3828   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698    0.5536   -0.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    0.1683    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0039   -1.3170    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -1.7821    2.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5464    0.8295    2.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879    0.6540    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6373    1.7866    2.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230    2.6077    3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    3.4115    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    2.6266    4.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4519    1.9249    4.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6747    2.4930    4.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5837    0.4625    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8727   -0.1686    5.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2410   -0.0321    3.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -1.4256    3.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -2.4796   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -3.7079   -4.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -3.8049   -5.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -5.0521   -6.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.7171   -7.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.2901   -8.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.8521   -9.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.5352   -6.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    0.7593   -4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.3966   -4.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    0.6752   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -2.3585   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    0.6849    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.6685    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -1.3429    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075   -2.9224    2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4481   -0.4501    4.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210482D          

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M  END
> <DATABASE_ID>
HMDB0034565

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)

> <INCHI_KEY>
YKJNAQAMDVTTGV-UHFFFAOYSA-N

> <FORMULA>
C46H51NO24

> <MOLECULAR_WEIGHT>
1001.8894

> <EXACT_MASS>
1001.280101565

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
96.44878362484593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-2.2852500956666675

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.113177652916098

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474024568408991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786935039379456

> <JCHEM_POLAR_SURFACE_AREA>
385.9100000000001

> <JCHEM_REFRACTIVITY>
229.33620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034565
     RDKit          3D
Secaloside A
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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     -14.472  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.472  -3.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.140  -3.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.811  -3.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.811  -1.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.140  -0.788   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -10.348  -3.570   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.447  -2.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.348  -1.086   0.000  0.00  0.00           C+0
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HETATM   32  O   UNK     0      -0.975  -3.442   0.000  0.00  0.00           O+0
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HETATM   40  C   UNK     0       5.102   3.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.767   2.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.767   1.358   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.433   3.667   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.098   2.897   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.102   5.207   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.441  -7.058   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.287  -5.949   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.520  -3.506   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.060  -3.506   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.534  -2.043   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.287  -1.139   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.040  -2.043   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.617  -4.753   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.932  -3.531   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.472  -3.531   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.534   0.909   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.534   4.389   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.765   5.723   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.222   5.723   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.450   4.389   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.222   3.051   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.765   3.051   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.765   1.512   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.452   1.717   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.910   4.389   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.452   7.058   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.912   7.058   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.973  -2.130   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.743  -3.465   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.743  -0.795   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.283  -3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   16   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20   26                                                       
CONECT   25   17                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   35                                                  
CONECT   31   26   30                                                       
CONECT   32   27                                                            
CONECT   33   29   34   36                                                  
CONECT   34   33   35   68                                                  
CONECT   35   30   34   37                                                  
CONECT   36   33   46   47                                                  
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   37   41                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   36                                                            
CONECT   47   36   49                                                       
CONECT   48   49   52   53                                                  
CONECT   49   47   48   50                                                  
CONECT   50   49   51   54   56                                             
CONECT   51   50   52                                                       
CONECT   52   48   51   71                                                  
CONECT   53   48                                                            
CONECT   54   50   55                                                       
CONECT   55   54                                                            
CONECT   56   50   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   57   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60                                                            
CONECT   66   59   67                                                       
CONECT   67   66                                                            
CONECT   68   34   69   70                                                  
CONECT   69   68   71                                                       
CONECT   70   68                                                            
CONECT   71   52   69                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  158    0
END

COMPND    HMDB0034565
HETATM    1  C1  UNL     1      -0.573  -1.637  -8.451  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.733  -2.722  -7.595  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.988  -2.637  -6.262  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.124  -1.444  -5.607  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.378  -1.300  -4.267  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.466  -0.022  -3.613  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.263   0.045  -2.711  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.063  -0.142  -3.055  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.086  -0.018  -2.101  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.363  -0.218  -2.515  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.559  -0.044  -1.828  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.835  -1.270  -1.210  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.031  -1.325  -0.540  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.110  -0.371   0.612  1.00  0.00           C  
HETATM   15  O4  UNL     1       7.397  -0.513   1.212  1.00  0.00           O  
HETATM   16  C12 UNL     1       7.840  -1.644   1.855  1.00  0.00           C  
HETATM   17  O5  UNL     1       7.030  -2.615   1.932  1.00  0.00           O  
HETATM   18  C13 UNL     1       9.160  -1.842   2.461  1.00  0.00           C  
HETATM   19  C14 UNL     1       9.267  -1.386   3.902  1.00  0.00           C  
HETATM   20  C15 UNL     1      10.671  -1.712   4.305  1.00  0.00           C  
HETATM   21  O6  UNL     1      11.065  -2.885   4.588  1.00  0.00           O  
HETATM   22  N1  UNL     1      11.403  -0.516   4.302  1.00  0.00           N  
HETATM   23  C16 UNL     1      10.518   0.545   4.066  1.00  0.00           C  
HETATM   24  C17 UNL     1      10.722   1.924   4.041  1.00  0.00           C  
HETATM   25  C18 UNL     1       9.668   2.794   3.866  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.378   2.345   3.710  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.186   0.979   3.736  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.219   0.097   3.905  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.197  -1.057  -1.497  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.365  -1.166  -0.783  1.00  0.00           O  
HETATM   31  C23 UNL     1       7.001   0.292  -2.163  1.00  0.00           C  
HETATM   32  O8  UNL     1       7.316   1.333  -1.314  1.00  0.00           O  
HETATM   33  C24 UNL     1       5.671   0.336  -2.791  1.00  0.00           C  
HETATM   34  O9  UNL     1       5.436   1.626  -3.262  1.00  0.00           O  
HETATM   35  C25 UNL     1       1.664   0.295  -0.840  1.00  0.00           C  
HETATM   36  O10 UNL     1       2.596   0.442   0.169  1.00  0.00           O  
HETATM   37  C26 UNL     1       0.344   0.479  -0.500  1.00  0.00           C  
HETATM   38  C27 UNL     1      -0.669   0.356  -1.447  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.147   0.500  -1.383  1.00  0.00           C  
HETATM   40  C29 UNL     1      -2.680  -0.355  -0.312  1.00  0.00           C  
HETATM   41  O11 UNL     1      -1.994  -1.422  -0.064  1.00  0.00           O  
HETATM   42  O12 UNL     1      -3.757  -0.233   0.467  1.00  0.00           O  
HETATM   43  C30 UNL     1      -4.518   0.701   1.089  1.00  0.00           C  
HETATM   44  C31 UNL     1      -4.857   1.854   0.141  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.911   2.615   0.703  1.00  0.00           O  
HETATM   46  C32 UNL     1      -5.452   0.930  -0.872  1.00  0.00           C  
HETATM   47  C33 UNL     1      -5.649   1.447  -2.203  1.00  0.00           C  
HETATM   48  O14 UNL     1      -5.010   0.636  -3.162  1.00  0.00           O  
HETATM   49  C34 UNL     1      -3.894  -0.113  -3.118  1.00  0.00           C  
HETATM   50  O15 UNL     1      -3.935  -1.323  -3.409  1.00  0.00           O  
HETATM   51  C35 UNL     1      -2.566   0.383  -2.744  1.00  0.00           C  
HETATM   52  O16 UNL     1      -6.570   0.554  -0.097  1.00  0.00           O  
HETATM   53  C36 UNL     1      -5.975   0.168   1.138  1.00  0.00           C  
HETATM   54  C37 UNL     1      -6.004  -1.317   1.203  1.00  0.00           C  
HETATM   55  O17 UNL     1      -5.432  -1.782   2.361  1.00  0.00           O  
HETATM   56  O18 UNL     1      -6.546   0.830   2.192  1.00  0.00           O  
HETATM   57  C38 UNL     1      -7.888   0.654   2.387  1.00  0.00           C  
HETATM   58  O19 UNL     1      -8.637   1.787   2.193  1.00  0.00           O  
HETATM   59  C39 UNL     1      -8.823   2.608   3.262  1.00  0.00           C  
HETATM   60  C40 UNL     1      -7.638   3.412   3.701  1.00  0.00           C  
HETATM   61  O20 UNL     1      -6.558   2.627   4.088  1.00  0.00           O  
HETATM   62  C41 UNL     1      -9.452   1.925   4.467  1.00  0.00           C  
HETATM   63  O21 UNL     1     -10.675   2.493   4.827  1.00  0.00           O  
HETATM   64  C42 UNL     1      -9.584   0.462   4.169  1.00  0.00           C  
HETATM   65  O22 UNL     1      -9.873  -0.169   5.385  1.00  0.00           O  
HETATM   66  C43 UNL     1      -8.241  -0.032   3.681  1.00  0.00           C  
HETATM   67  O23 UNL     1      -8.396  -1.426   3.506  1.00  0.00           O  
HETATM   68  C44 UNL     1      -1.506  -2.480  -3.539  1.00  0.00           C  
HETATM   69  C45 UNL     1      -1.376  -3.708  -4.165  1.00  0.00           C  
HETATM   70  C46 UNL     1      -1.122  -3.805  -5.499  1.00  0.00           C  
HETATM   71  O24 UNL     1      -0.991  -5.052  -6.125  1.00  0.00           O  
HETATM   72  H1  UNL     1      -0.154  -0.717  -7.960  1.00  0.00           H  
HETATM   73  H2  UNL     1      -1.530  -1.290  -8.936  1.00  0.00           H  
HETATM   74  H3  UNL     1       0.187  -1.852  -9.257  1.00  0.00           H  
HETATM   75  H4  UNL     1      -1.023  -0.535  -6.179  1.00  0.00           H  
HETATM   76  H5  UNL     1      -1.280   0.759  -4.450  1.00  0.00           H  
HETATM   77  H6  UNL     1       1.359  -0.397  -4.072  1.00  0.00           H  
HETATM   78  H7  UNL     1       4.480   0.675  -0.993  1.00  0.00           H  
HETATM   79  H8  UNL     1       6.156  -2.358  -0.171  1.00  0.00           H  
HETATM   80  H9  UNL     1       5.921   0.685   0.379  1.00  0.00           H  
HETATM   81  H10 UNL     1       5.311  -0.668   1.329  1.00  0.00           H  
HETATM   82  H11 UNL     1       9.975  -1.343   1.842  1.00  0.00           H  
HETATM   83  H12 UNL     1       9.407  -2.922   2.424  1.00  0.00           H  
HETATM   84  H13 UNL     1       8.506  -1.856   4.519  1.00  0.00           H  
HETATM   85  H14 UNL     1      12.448  -0.450   4.454  1.00  0.00           H  
HETATM   86  H15 UNL     1      11.738   2.301   4.165  1.00  0.00           H  
HETATM   87  H16 UNL     1       9.883   3.851   3.851  1.00  0.00           H  
HETATM   88  H17 UNL     1       7.586   3.042   3.578  1.00  0.00           H  
HETATM   89  H18 UNL     1       7.180   0.587   3.630  1.00  0.00           H  
HETATM   90  H19 UNL     1       7.130  -1.820  -2.290  1.00  0.00           H  
HETATM   91  H20 UNL     1       8.952  -1.854  -1.213  1.00  0.00           H  
HETATM   92  H21 UNL     1       7.780   0.308  -2.993  1.00  0.00           H  
HETATM   93  H22 UNL     1       7.398   2.188  -1.763  1.00  0.00           H  
HETATM   94  H23 UNL     1       5.648  -0.398  -3.629  1.00  0.00           H  
HETATM   95  H24 UNL     1       5.189   1.622  -4.230  1.00  0.00           H  
HETATM   96  H25 UNL     1       2.281   0.671   1.096  1.00  0.00           H  
HETATM   97  H26 UNL     1       0.030   0.729   0.517  1.00  0.00           H  
HETATM   98  H27 UNL     1      -2.207   1.609  -1.050  1.00  0.00           H  
HETATM   99  H28 UNL     1      -4.197   1.054   2.077  1.00  0.00           H  
HETATM  100  H29 UNL     1      -4.091   2.524  -0.107  1.00  0.00           H  
HETATM  101  H30 UNL     1      -5.577   3.073   1.492  1.00  0.00           H  
HETATM  102  H31 UNL     1      -4.938  -0.075  -0.968  1.00  0.00           H  
HETATM  103  H32 UNL     1      -5.225   2.493  -2.298  1.00  0.00           H  
HETATM  104  H33 UNL     1      -6.734   1.597  -2.448  1.00  0.00           H  
HETATM  105  H34 UNL     1      -2.711   1.517  -3.072  1.00  0.00           H  
HETATM  106  H35 UNL     1      -7.010  -1.731   1.084  1.00  0.00           H  
HETATM  107  H36 UNL     1      -5.411  -1.745   0.342  1.00  0.00           H  
HETATM  108  H37 UNL     1      -5.561  -2.741   2.530  1.00  0.00           H  
HETATM  109  H38 UNL     1      -8.229  -0.070   1.577  1.00  0.00           H  
HETATM  110  H39 UNL     1      -9.597   3.370   2.932  1.00  0.00           H  
HETATM  111  H40 UNL     1      -7.899   4.036   4.604  1.00  0.00           H  
HETATM  112  H41 UNL     1      -7.314   4.180   2.950  1.00  0.00           H  
HETATM  113  H42 UNL     1      -6.550   2.518   5.068  1.00  0.00           H  
HETATM  114  H43 UNL     1      -8.792   2.022   5.379  1.00  0.00           H  
HETATM  115  H44 UNL     1     -11.406   1.844   4.911  1.00  0.00           H  
HETATM  116  H45 UNL     1     -10.400   0.280   3.453  1.00  0.00           H  
HETATM  117  H46 UNL     1      -9.598  -1.121   5.372  1.00  0.00           H  
HETATM  118  H47 UNL     1      -7.506   0.079   4.481  1.00  0.00           H  
HETATM  119  H48 UNL     1      -8.946  -1.567   2.696  1.00  0.00           H  
HETATM  120  H49 UNL     1      -1.699  -2.501  -2.490  1.00  0.00           H  
HETATM  121  H50 UNL     1      -1.470  -4.639  -3.614  1.00  0.00           H  
HETATM  122  H51 UNL     1      -0.802  -5.116  -7.127  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3
CONECT    3    4    4   70
CONECT    4    5   75
CONECT    5    6   68   68
CONECT    6    7   51   76
CONECT    7    8    8   38
CONECT    8    9   77
CONECT    9   10   35   35
CONECT   10   11
CONECT   11   12   33   78
CONECT   12   13
CONECT   13   14   29   79
CONECT   14   15   80   81
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   82   83
CONECT   19   20   28   84
CONECT   20   21   21   22
CONECT   22   23   85
CONECT   23   24   24   28
CONECT   24   25   86
CONECT   25   26   26   87
CONECT   26   27   88
CONECT   27   28   28   89
CONECT   29   30   31   90
CONECT   30   91
CONECT   31   32   33   92
CONECT   32   93
CONECT   33   34   94
CONECT   34   95
CONECT   35   36   37
CONECT   36   96
CONECT   37   38   38   97
CONECT   38   39
CONECT   39   40   51   98
CONECT   40   41   41   42
CONECT   42   43
CONECT   43   44   53   99
CONECT   44   45   46  100
CONECT   45  101
CONECT   46   47   52  102
CONECT   47   48  103  104
CONECT   48   49
CONECT   49   50   50   51
CONECT   51  105
CONECT   52   53
CONECT   53   54   56
CONECT   54   55  106  107
CONECT   55  108
CONECT   56   57
CONECT   57   58   66  109
CONECT   58   59
CONECT   59   60   62  110
CONECT   60   61  111  112
CONECT   61  113
CONECT   62   63   64  114
CONECT   63  115
CONECT   64   65   66  116
CONECT   65  117
CONECT   66   67  118
CONECT   67  119
CONECT   68   69  120
CONECT   69   70   70  121
CONECT   70   71
CONECT   71  122
END

HMDB0034565
     RDKit          3D
Secaloside A
122130  0  0  0  0  0  0  0  0999 V2000
   -0.5727   -1.6365   -8.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.7216   -7.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -2.6368   -6.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.4441   -5.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -1.2996   -4.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -0.0224   -3.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Secaloside b	MeSH
(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-hydroxy-3H-indol-3-yl)acetic acid	Generator
Secaloside a	MeSH

Chemical Formula

C₄₆H₅₁NO₂₄

Average Molecular Weight

1001.8894

Monoisotopic Molecular Weight

1001.280101565

IUPAC Name

(6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate

Traditional Name

CAS Registry Number

188834-49-3

SMILES

COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)

InChI Key

YKJNAQAMDVTTGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Indolyl carboxylic acid derivative
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Dihydroindole
Tricarboxylic acid or derivatives
Indole or derivatives
Indole
Indane
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Phenol
Ketal
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Oxolane
Lactone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Ether
Azacycle
Primary alcohol
Alcohol
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034565)

Cellular substructure

Extracellular (HMDB: HMDB0034565)
Cytoplasm (HMDB: HMDB0034565)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034565)

Source

Endogenous

Endogenous (HMDB: HMDB0034565)

Plant

Poaceae (HMDB: HMDB0034565)

Animal

Animal (HMDB: HMDB0034565)

Exogenous

Food

Food (HMDB: HMDB0034565)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rye (FooDB: FOOD00169)

Cereals and cereal products (FooDB: FOOD00858)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034565)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034565)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034565)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034565)

Nutrient

Nutrient (HMDB: HMDB0034565)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 186 °C	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	4.84 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	385.91 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	229.34 m³·mol⁻¹	ChemAxon
Polarizability	96.45 Å³	ChemAxon
Number of Rings	9	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
DeepCCS	[M-2H]-	326.671	30932474
DeepCCS	[M+Na]+	300.691	30932474
AllCCS	[M+H]+	280.9	32859911
AllCCS	[M+H-H2O]+	281.7	32859911
AllCCS	[M+NH4]+	280.1	32859911
AllCCS	[M+Na]+	279.9	32859911
AllCCS	[M-H]-	258.9	32859911
AllCCS	[M+Na-2H]-	264.0	32859911
AllCCS	[M+HCOO]-	269.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 10V, Positive-QTOF	splash10-0fkc-0500243090-f7ac9c0250fccb8a39cf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 20V, Positive-QTOF	splash10-03e9-0900021010-202d48135110b4138cf8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 40V, Positive-QTOF	splash10-0f6t-0902053000-c5a98495491371ee3fee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 10V, Negative-QTOF	splash10-00dl-2900020152-fa62c7a0b7006811a671	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 20V, Negative-QTOF	splash10-006x-1900012141-998a2198dc2ee3d1602c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 40V, Negative-QTOF	splash10-0006-3901051100-727f60cdc1d2b2e7077d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 10V, Negative-QTOF	splash10-0udi-9500116011-210e0a83b087cc0c9e2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 20V, Negative-QTOF	splash10-0002-4900004023-bed64004d6263870fcf7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 40V, Negative-QTOF	splash10-0udj-1200593102-f586798e0c9ec4e9f0f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 10V, Positive-QTOF	splash10-0fr2-4900016021-4d80eeba3ecbf87e21a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 20V, Positive-QTOF	splash10-05n1-2802559031-acfd3dd1fe1ab3cd7f2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Secaloside A 40V, Positive-QTOF	splash10-0fdk-8900111211-74155c75b4ae57c391a2	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Not Available

KNApSAcK ID

C00057182

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

101704369

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 Secaloside A (HMDB0034565)

MOL for HMDB0034565 (Secaloside A)

3D MOL for HMDB0034565 (Secaloside A)

3D SDF for HMDB0034565 (Secaloside A)

3D-SDF for HMDB0034565 (Secaloside A)

PDB for HMDB0034565 (Secaloside A)

3D PDB for HMDB0034565 (Secaloside A)

SMILES for HMDB0034565 (Secaloside A)

INCHI for HMDB0034565 (Secaloside A)

Structure for HMDB0034565 (Secaloside A)

3D Structure for HMDB0034565 (Secaloside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra