Hmdb loader

Showing metabocard for Sorbitan tristearate (HMDB0029890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:33:16 UTC
Update Date2022-03-07 02:52:20 UTC
HMDB IDHMDB0029890
Secondary Accession Numbers
  • HMDB29890
Metabolite Identification
Common NameSorbitan tristearate
DescriptionSorbitan tristearate is a food emulsifier, stabiliser Sorbitan tristearate, also known as Span 65, is a nonionic surfactant. It is variously used as a dispersing agent, emulsifier, and stabilizer, in food and in aerosol sprays. As a food additive, it has the E number E492
Structure
Data?1563861906
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029890 (Sorbitan tristearate)

  Mrv0541 05061304532D          

 68 68  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0029890 (Sorbitan tristearate)

HMDB0029890
     RDKit          3D
Sorbitan tristearate
182182  0  0  0  0  0  0  0  0999 V2000
    1.4029    0.8271    8.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.5435    7.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.5711    6.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.4443    4.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.6241    3.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.4606    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    0.5347    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    1.1353    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538   -0.1625    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0029890 (Sorbitan tristearate)

  Mrv0541 05061304532D          

 68 68  0  0  0  0            999 V2000
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    6.6896    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    3.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 46  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 54 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 49  1  0  0  0  0
 57 50  1  0  0  0  0
 58 51  1  0  0  0  0
 59 54  1  0  0  0  0
 60 55  1  0  0  0  0
 60 59  1  0  0  0  0
 61 54  1  0  0  0  0
 62 56  2  0  0  0  0
 63 57  2  0  0  0  0
 64 58  2  0  0  0  0
 65 53  1  0  0  0  0
 65 56  1  0  0  0  0
 66 52  1  0  0  0  0
 66 60  1  0  0  0  0
 67 55  1  0  0  0  0
 67 57  1  0  0  0  0
 68 58  1  0  0  0  0
 68 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029890

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3

> <INCHI_KEY>
IJCWFDPJFXGQBN-UHFFFAOYSA-N

> <FORMULA>
C60H114O8

> <MOLECULAR_WEIGHT>
963.5424

> <EXACT_MASS>
962.851370624

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
128.47965752899904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
20.862258420666667

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.311370151199274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537406695865437

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
283.2736999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029890 (Sorbitan tristearate)

HMDB0029890
     RDKit          3D
Sorbitan tristearate
182182  0  0  0  0  0  0  0  0999 V2000
    1.4029    0.8271    8.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.5435    7.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.5711    6.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    1.4443    4.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.6241    3.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.4606    2.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229    0.5347    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    1.1353    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    2.1056   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.5099   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    2.5066   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    1.9501   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    0.6948   -2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    0.2242   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.0373   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.5196   -1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.8243   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -1.8712    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -2.3591   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904   -2.4422    1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -3.4472    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.9804    2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -2.2139    2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -0.8597    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.4544    3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    0.1220    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    1.5068    2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    2.5655    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    3.9213    2.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    5.0657    2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    5.3333    2.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    5.6819    4.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    6.0731    4.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    6.5085    6.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.0333    6.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    6.1528    6.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    4.9744    7.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    4.1025    7.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    3.4523    6.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5536    2.5890    7.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    1.9343    5.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    1.0332    5.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -4.1612    3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -3.8415    4.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -4.8762    4.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -5.9947    3.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -6.9345    4.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -5.2525    2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -4.9027    1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -5.5063    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -6.3464    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -5.2590   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -5.7799   -1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -5.0824   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -5.5268   -3.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -5.4056   -4.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -5.8598   -5.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -5.8014   -7.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -4.4057   -7.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -4.3017   -8.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -4.6472   -9.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -3.7033   -9.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -4.0493  -10.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915   -3.1640  -10.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977   -3.3010   -9.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5346   -2.4515   -8.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2195   -0.9682   -9.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.6040   -8.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.2483    8.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.9829    9.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    1.2727    8.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    2.2378    6.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    2.1300    7.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -0.0510    5.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -0.0717    6.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.1381    5.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.0398    4.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093   -0.0350    3.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -0.0263    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.0743    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    2.1277    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.1618    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -0.1625    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.2878   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    1.5992    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    2.3591   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    3.0568    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.5912   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.2942    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    3.4401   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    2.6895   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.7134   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.7226   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.8549   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.0853   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.9683   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.7335   -3.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.7372   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    0.9811   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.3327   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -1.3473   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -1.1459   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.1140   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228   -3.8509    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -4.3138    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -2.3723    3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.1265    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.1189    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    1.7329    2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    1.5550    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    2.4515    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029    2.5682    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    3.9531    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    3.8667    3.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    4.9451    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    6.0112    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    4.4603    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    6.1554    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    4.8577    4.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    6.5351    4.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    5.2628    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    6.9546    3.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    5.6772    6.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    7.2567    6.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    7.3723    7.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645    8.0070    6.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    5.7278    5.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154    6.7133    7.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    4.3603    7.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    5.4001    8.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825    4.6529    8.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    3.2854    8.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    2.8550    6.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    4.2470    5.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    1.8973    7.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487    3.2811    7.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234    2.7100    5.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268    1.3624    6.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    1.0160    5.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3416   -4.5964    4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.5832    4.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2026   -6.8679   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -5.6855   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5860   -6.1384   -4.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3597   -5.2429   -5.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -6.8882   -5.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -6.0584   -7.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -6.5509   -7.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -3.6466   -7.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067   -4.2146   -6.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -4.9518   -9.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8170   -4.4665  -10.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -5.7116   -9.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -2.6514   -9.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -3.6962   -8.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -4.0592  -11.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329   -5.1004  -10.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   -3.6067  -11.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   -2.1116  -10.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6470   -4.3629   -9.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -3.1419   -8.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3710   -2.8040   -9.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8150   -2.5545   -7.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277   -0.3832   -8.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -0.8215  -10.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4870   -0.9787   -7.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -1.1251   -8.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854    0.4835   -8.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0029890 (Sorbitan tristearate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.384  29.272   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.289  27.732   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.145  -0.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.384  27.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.956  26.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.680  -1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.051  26.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.956  25.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.535  -0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.051  25.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.622  24.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.071  -0.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.717  24.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.622  23.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.926   0.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.717  23.112   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.288  22.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.462  -0.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.383  22.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.288  20.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.317   0.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.383  20.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.955  20.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.853   0.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.950  20.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.955  18.492   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.708   1.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.950  18.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.621  17.722   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.244   0.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.284  17.722   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.621  16.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.099   1.984   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.284  16.182   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.287  15.412   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.635   1.509   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.618  15.412   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.287  13.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.490   2.539   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.618  13.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.954  13.102   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.025   2.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.951  13.102   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.954  11.562   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.881   3.094   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.951  11.562   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.620  10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.416   2.618   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.285  10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.620   9.252   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.272   3.648   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.183   2.262   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.619   6.942   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.723   2.262   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.953   6.172   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.285   9.252   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.286   8.482   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.807   3.172   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.198   3.727   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.953   4.632   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.628   1.016   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.951   8.482   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.953   9.252   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.487   1.666   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.619   8.482   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       7.707   3.727   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.286   6.942   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.663   4.203   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   56                                                       
CONECT   50   47   57                                                       
CONECT   51   48   58                                                       
CONECT   52   54   66                                                       
CONECT   53   55   65                                                       
CONECT   54   52   59   61                                                  
CONECT   55   53   60   67                                                  
CONECT   56   49   62   65                                                  
CONECT   57   50   63   67                                                  
CONECT   58   51   64   68                                                  
CONECT   59   54   60   68                                                  
CONECT   60   55   59   66                                                  
CONECT   61   54                                                            
CONECT   62   56                                                            
CONECT   63   57                                                            
CONECT   64   58                                                            
CONECT   65   53   56                                                       
CONECT   66   52   60                                                       
CONECT   67   55   57                                                       
CONECT   68   58   59                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END
Download

3D PDB for HMDB0029890 (Sorbitan tristearate)

COMPND    HMDB0029890
HETATM    1  C1  UNL     1       1.403   0.827   8.331  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.903   1.544   7.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.323   0.571   6.003  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.797   1.444   4.845  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.232   0.624   3.684  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.742   1.461   2.508  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.123   0.535   1.401  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.652   1.135   0.161  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.774   2.106  -0.549  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.428   1.510  -0.910  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.572   2.507  -1.665  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.214   1.950  -1.962  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.190   0.695  -2.770  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.241   0.224  -3.027  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.981  -0.037  -1.718  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.376  -0.520  -1.985  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.214  -0.824  -0.801  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.733  -1.871   0.094  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.554  -2.359  -0.004  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.490  -2.442   1.119  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.990  -3.447   1.960  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.993  -2.980   2.972  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.959  -2.214   2.397  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.889  -0.860   2.795  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.766  -0.454   3.636  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.913   0.122   2.332  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.396   1.507   2.776  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.450   2.565   2.279  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.062   3.921   2.664  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.289   5.066   2.169  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.078   5.333   2.681  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.090   5.682   4.153  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.489   6.073   4.602  1.00  0.00           C  
HETATM   34  C30 UNL     1       2.394   6.508   6.045  1.00  0.00           C  
HETATM   35  C31 UNL     1       3.637   7.033   6.638  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.816   6.153   6.765  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.598   4.974   7.673  1.00  0.00           C  
HETATM   38  C34 UNL     1       5.785   4.103   7.874  1.00  0.00           C  
HETATM   39  C35 UNL     1       6.340   3.452   6.650  1.00  0.00           C  
HETATM   40  C36 UNL     1       7.554   2.589   7.007  1.00  0.00           C  
HETATM   41  C37 UNL     1       8.087   1.934   5.773  1.00  0.00           C  
HETATM   42  C38 UNL     1       7.113   1.033   5.075  1.00  0.00           C  
HETATM   43  C39 UNL     1      -2.423  -4.161   3.739  1.00  0.00           C  
HETATM   44  O5  UNL     1      -1.550  -3.841   4.705  1.00  0.00           O  
HETATM   45  C40 UNL     1      -0.696  -4.876   4.942  1.00  0.00           C  
HETATM   46  C41 UNL     1      -1.052  -5.995   3.992  1.00  0.00           C  
HETATM   47  O6  UNL     1      -1.895  -6.934   4.591  1.00  0.00           O  
HETATM   48  C42 UNL     1      -1.855  -5.252   2.953  1.00  0.00           C  
HETATM   49  O7  UNL     1      -0.964  -4.903   1.905  1.00  0.00           O  
HETATM   50  C43 UNL     1      -1.152  -5.506   0.670  1.00  0.00           C  
HETATM   51  O8  UNL     1      -2.109  -6.346   0.546  1.00  0.00           O  
HETATM   52  C44 UNL     1      -0.333  -5.259  -0.540  1.00  0.00           C  
HETATM   53  C45 UNL     1      -1.023  -5.780  -1.795  1.00  0.00           C  
HETATM   54  C46 UNL     1      -2.310  -5.082  -2.050  1.00  0.00           C  
HETATM   55  C47 UNL     1      -3.080  -5.527  -3.230  1.00  0.00           C  
HETATM   56  C48 UNL     1      -2.423  -5.406  -4.563  1.00  0.00           C  
HETATM   57  C49 UNL     1      -3.452  -5.860  -5.594  1.00  0.00           C  
HETATM   58  C50 UNL     1      -2.974  -5.801  -7.002  1.00  0.00           C  
HETATM   59  C51 UNL     1      -2.537  -4.406  -7.407  1.00  0.00           C  
HETATM   60  C52 UNL     1      -2.103  -4.302  -8.839  1.00  0.00           C  
HETATM   61  C53 UNL     1      -3.220  -4.647  -9.816  1.00  0.00           C  
HETATM   62  C54 UNL     1      -4.391  -3.703  -9.631  1.00  0.00           C  
HETATM   63  C55 UNL     1      -5.468  -4.049 -10.606  1.00  0.00           C  
HETATM   64  C56 UNL     1      -6.692  -3.164 -10.522  1.00  0.00           C  
HETATM   65  C57 UNL     1      -7.298  -3.301  -9.156  1.00  0.00           C  
HETATM   66  C58 UNL     1      -8.535  -2.452  -8.962  1.00  0.00           C  
HETATM   67  C59 UNL     1      -8.219  -0.968  -9.142  1.00  0.00           C  
HETATM   68  C60 UNL     1      -7.151  -0.604  -8.099  1.00  0.00           C  
HETATM   69  H1  UNL     1       1.207  -0.248   8.146  1.00  0.00           H  
HETATM   70  H2  UNL     1       2.068   0.983   9.216  1.00  0.00           H  
HETATM   71  H3  UNL     1       0.422   1.273   8.628  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.127   2.238   6.678  1.00  0.00           H  
HETATM   73  H5  UNL     1       2.806   2.130   7.369  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.475  -0.051   5.701  1.00  0.00           H  
HETATM   75  H7  UNL     1       3.119  -0.072   6.402  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.558   2.138   5.186  1.00  0.00           H  
HETATM   77  H9  UNL     1       1.904   2.040   4.558  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.109  -0.035   3.958  1.00  0.00           H  
HETATM   79  H11 UNL     1       2.403  -0.026   3.350  1.00  0.00           H  
HETATM   80  H12 UNL     1       2.886   2.074   2.180  1.00  0.00           H  
HETATM   81  H13 UNL     1       4.543   2.128   2.832  1.00  0.00           H  
HETATM   82  H14 UNL     1       4.913  -0.162   1.809  1.00  0.00           H  
HETATM   83  H15 UNL     1       3.254  -0.163   1.213  1.00  0.00           H  
HETATM   84  H16 UNL     1       4.847   0.288  -0.561  1.00  0.00           H  
HETATM   85  H17 UNL     1       5.645   1.599   0.363  1.00  0.00           H  
HETATM   86  H18 UNL     1       4.249   2.359  -1.541  1.00  0.00           H  
HETATM   87  H19 UNL     1       3.689   3.057   0.011  1.00  0.00           H  
HETATM   88  H20 UNL     1       2.622   0.591  -1.497  1.00  0.00           H  
HETATM   89  H21 UNL     1       1.920   1.294   0.058  1.00  0.00           H  
HETATM   90  H22 UNL     1       1.431   3.440  -1.097  1.00  0.00           H  
HETATM   91  H23 UNL     1       2.086   2.690  -2.641  1.00  0.00           H  
HETATM   92  H24 UNL     1      -0.291   1.713  -0.980  1.00  0.00           H  
HETATM   93  H25 UNL     1      -0.374   2.723  -2.506  1.00  0.00           H  
HETATM   94  H26 UNL     1       0.631   0.855  -3.781  1.00  0.00           H  
HETATM   95  H27 UNL     1       0.757  -0.085  -2.212  1.00  0.00           H  
HETATM   96  H28 UNL     1      -1.745   0.968  -3.655  1.00  0.00           H  
HETATM   97  H29 UNL     1      -1.241  -0.734  -3.580  1.00  0.00           H  
HETATM   98  H30 UNL     1      -1.451  -0.737  -1.088  1.00  0.00           H  
HETATM   99  H31 UNL     1      -2.099   0.981  -1.238  1.00  0.00           H  
HETATM  100  H32 UNL     1      -3.886   0.333  -2.527  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.394  -1.347  -2.734  1.00  0.00           H  
HETATM  102  H34 UNL     1      -5.227  -1.146  -1.165  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.302   0.114  -0.210  1.00  0.00           H  
HETATM  104  H36 UNL     1      -4.923  -3.851   2.483  1.00  0.00           H  
HETATM  105  H37 UNL     1      -3.667  -4.314   1.352  1.00  0.00           H  
HETATM  106  H38 UNL     1      -3.545  -2.372   3.698  1.00  0.00           H  
HETATM  107  H39 UNL     1      -0.849   0.126   1.249  1.00  0.00           H  
HETATM  108  H40 UNL     1       0.053  -0.119   2.849  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.384   1.733   2.310  1.00  0.00           H  
HETATM  110  H42 UNL     1      -1.569   1.555   3.859  1.00  0.00           H  
HETATM  111  H43 UNL     1       0.574   2.451   2.641  1.00  0.00           H  
HETATM  112  H44 UNL     1      -0.403   2.568   1.169  1.00  0.00           H  
HETATM  113  H45 UNL     1      -2.079   3.953   2.239  1.00  0.00           H  
HETATM  114  H46 UNL     1      -1.148   3.867   3.776  1.00  0.00           H  
HETATM  115  H47 UNL     1      -0.215   4.945   1.037  1.00  0.00           H  
HETATM  116  H48 UNL     1      -0.912   6.011   2.253  1.00  0.00           H  
HETATM  117  H49 UNL     1       1.742   4.460   2.544  1.00  0.00           H  
HETATM  118  H50 UNL     1       1.570   6.155   2.094  1.00  0.00           H  
HETATM  119  H51 UNL     1       0.674   4.858   4.741  1.00  0.00           H  
HETATM  120  H52 UNL     1       0.396   6.535   4.275  1.00  0.00           H  
HETATM  121  H53 UNL     1       3.212   5.263   4.427  1.00  0.00           H  
HETATM  122  H54 UNL     1       2.799   6.955   3.998  1.00  0.00           H  
HETATM  123  H55 UNL     1       2.020   5.677   6.693  1.00  0.00           H  
HETATM  124  H56 UNL     1       1.550   7.257   6.066  1.00  0.00           H  
HETATM  125  H57 UNL     1       3.371   7.372   7.693  1.00  0.00           H  
HETATM  126  H58 UNL     1       3.964   8.007   6.142  1.00  0.00           H  
HETATM  127  H59 UNL     1       5.068   5.728   5.757  1.00  0.00           H  
HETATM  128  H60 UNL     1       5.715   6.713   7.070  1.00  0.00           H  
HETATM  129  H61 UNL     1       3.728   4.360   7.357  1.00  0.00           H  
HETATM  130  H62 UNL     1       4.315   5.400   8.671  1.00  0.00           H  
HETATM  131  H63 UNL     1       6.582   4.653   8.433  1.00  0.00           H  
HETATM  132  H64 UNL     1       5.457   3.285   8.582  1.00  0.00           H  
HETATM  133  H65 UNL     1       5.576   2.855   6.148  1.00  0.00           H  
HETATM  134  H66 UNL     1       6.749   4.247   5.964  1.00  0.00           H  
HETATM  135  H67 UNL     1       7.308   1.897   7.833  1.00  0.00           H  
HETATM  136  H68 UNL     1       8.349   3.281   7.399  1.00  0.00           H  
HETATM  137  H69 UNL     1       8.423   2.710   5.042  1.00  0.00           H  
HETATM  138  H70 UNL     1       9.027   1.362   6.009  1.00  0.00           H  
HETATM  139  H71 UNL     1       6.115   1.016   5.584  1.00  0.00           H  
HETATM  140  H72 UNL     1       6.957   1.336   4.007  1.00  0.00           H  
HETATM  141  H73 UNL     1       7.501  -0.025   5.138  1.00  0.00           H  
HETATM  142  H74 UNL     1      -3.342  -4.596   4.271  1.00  0.00           H  
HETATM  143  H75 UNL     1       0.358  -4.583   4.661  1.00  0.00           H  
HETATM  144  H76 UNL     1      -0.753  -5.195   6.003  1.00  0.00           H  
HETATM  145  H77 UNL     1      -0.152  -6.485   3.564  1.00  0.00           H  
HETATM  146  H78 UNL     1      -1.434  -7.627   5.095  1.00  0.00           H  
HETATM  147  H79 UNL     1      -2.615  -5.997   2.588  1.00  0.00           H  
HETATM  148  H80 UNL     1       0.653  -5.776  -0.446  1.00  0.00           H  
HETATM  149  H81 UNL     1      -0.135  -4.192  -0.613  1.00  0.00           H  
HETATM  150  H82 UNL     1      -1.203  -6.868  -1.664  1.00  0.00           H  
HETATM  151  H83 UNL     1      -0.315  -5.686  -2.641  1.00  0.00           H  
HETATM  152  H84 UNL     1      -2.960  -5.173  -1.149  1.00  0.00           H  
HETATM  153  H85 UNL     1      -2.154  -3.970  -2.152  1.00  0.00           H  
HETATM  154  H86 UNL     1      -4.036  -4.921  -3.285  1.00  0.00           H  
HETATM  155  H87 UNL     1      -3.451  -6.585  -3.150  1.00  0.00           H  
HETATM  156  H88 UNL     1      -1.586  -6.138  -4.642  1.00  0.00           H  
HETATM  157  H89 UNL     1      -2.124  -4.390  -4.826  1.00  0.00           H  
HETATM  158  H90 UNL     1      -4.360  -5.243  -5.431  1.00  0.00           H  
HETATM  159  H91 UNL     1      -3.735  -6.888  -5.347  1.00  0.00           H  
HETATM  160  H92 UNL     1      -3.825  -6.058  -7.652  1.00  0.00           H  
HETATM  161  H93 UNL     1      -2.192  -6.551  -7.192  1.00  0.00           H  
HETATM  162  H94 UNL     1      -3.290  -3.647  -7.191  1.00  0.00           H  
HETATM  163  H95 UNL     1      -1.607  -4.215  -6.785  1.00  0.00           H  
HETATM  164  H96 UNL     1      -1.214  -4.952  -9.027  1.00  0.00           H  
HETATM  165  H97 UNL     1      -1.787  -3.263  -9.077  1.00  0.00           H  
HETATM  166  H98 UNL     1      -2.817  -4.466 -10.835  1.00  0.00           H  
HETATM  167  H99 UNL     1      -3.525  -5.712  -9.769  1.00  0.00           H  
HETATM  168  HA0 UNL     1      -4.073  -2.651  -9.862  1.00  0.00           H  
HETATM  169  HA1 UNL     1      -4.740  -3.696  -8.593  1.00  0.00           H  
HETATM  170  HA2 UNL     1      -5.071  -4.059 -11.652  1.00  0.00           H  
HETATM  171  HA3 UNL     1      -5.833  -5.100 -10.425  1.00  0.00           H  
HETATM  172  HA4 UNL     1      -7.441  -3.607 -11.235  1.00  0.00           H  
HETATM  173  HA5 UNL     1      -6.453  -2.112 -10.793  1.00  0.00           H  
HETATM  174  HA6 UNL     1      -7.647  -4.363  -9.082  1.00  0.00           H  
HETATM  175  HA7 UNL     1      -6.605  -3.142  -8.317  1.00  0.00           H  
HETATM  176  HA8 UNL     1      -9.371  -2.804  -9.558  1.00  0.00           H  
HETATM  177  HA9 UNL     1      -8.815  -2.555  -7.878  1.00  0.00           H  
HETATM  178  HB0 UNL     1      -9.128  -0.383  -8.880  1.00  0.00           H  
HETATM  179  HB1 UNL     1      -7.877  -0.821 -10.165  1.00  0.00           H  
HETATM  180  HB2 UNL     1      -7.487  -0.979  -7.112  1.00  0.00           H  
HETATM  181  HB3 UNL     1      -6.189  -1.125  -8.380  1.00  0.00           H  
HETATM  182  HB4 UNL     1      -6.985   0.484  -8.128  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   86   87
CONECT   10   11   88   89
CONECT   11   12   90   91
CONECT   12   13   92   93
CONECT   13   14   94   95
CONECT   14   15   96   97
CONECT   15   16   98   99
CONECT   16   17  100  101
CONECT   17   18  102  103
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  104  105
CONECT   22   23   43  106
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27  107  108
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30  113  114
CONECT   30   31  115  116
CONECT   31   32  117  118
CONECT   32   33  119  120
CONECT   33   34  121  122
CONECT   34   35  123  124
CONECT   35   36  125  126
CONECT   36   37  127  128
CONECT   37   38  129  130
CONECT   38   39  131  132
CONECT   39   40  133  134
CONECT   40   41  135  136
CONECT   41   42  137  138
CONECT   42  139  140  141
CONECT   43   44   48  142
CONECT   44   45
CONECT   45   46  143  144
CONECT   46   47   48  145
CONECT   47  146
CONECT   48   49  147
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  148  149
CONECT   53   54  150  151
CONECT   54   55  152  153
CONECT   55   56  154  155
CONECT   56   57  156  157
CONECT   57   58  158  159
CONECT   58   59  160  161
CONECT   59   60  162  163
CONECT   60   61  164  165
CONECT   61   62  166  167
CONECT   62   63  168  169
CONECT   63   64  170  171
CONECT   64   65  172  173
CONECT   65   66  174  175
CONECT   66   67  176  177
CONECT   67   68  178  179
CONECT   68  180  181  182
END
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SMILES for HMDB0029890 (Sorbitan tristearate)

CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for HMDB0029890 (Sorbitan tristearate)

InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Sorbitan tristearic acidGenerator
Anhydrosorbitol tristearateHMDB
e492HMDB
Sorbester P38HMDB
Sorbitan tristearate, ban, usanHMDB
Sorbitan, esters, trioctadecanoateHMDB
Sorbitan, trioctadecanoateHMDB
Span 65HMDB
2-[4-Hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoic acidGenerator
Chemical FormulaC60H114O8
Average Molecular Weight963.5424
Monoisotopic Molecular Weight962.851370624
IUPAC Name2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate
Traditional Name2-[4-hydroxy-3-(octadecanoyloxy)oxolan-2-yl]-2-(octadecanoyloxy)ethyl octadecanoate
CAS Registry Number26658-19-5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3
InChI KeyIJCWFDPJFXGQBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point885.00 to 886.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3.4e-19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP23.959 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 10V, Positive-QTOFsplash10-01ta-0041009005-d9cc33228c1866c8cbcc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 20V, Positive-QTOFsplash10-00os-0082609243-fe51625f4a8a94266d282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 40V, Positive-QTOFsplash10-0400-0095516572-86544367ba298355e9712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 10V, Negative-QTOFsplash10-0159-0092004003-691c04df1dbb1661ed4e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 20V, Negative-QTOFsplash10-001i-0091102000-580c41fcfc50e4e0c2ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 40V, Negative-QTOFsplash10-001i-1091000000-f459907557f04734383f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 10V, Positive-QTOFsplash10-03xr-7222001029-dd729bb50c3574769af42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 20V, Positive-QTOFsplash10-00ke-9331012011-7f4bca12b29c94a3a0352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 40V, Positive-QTOFsplash10-052f-9200000000-3f3d5cee9f8f0263e6db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 10V, Negative-QTOFsplash10-03di-0031002009-f7cb0e3cf3eff8db7ea42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 20V, Negative-QTOFsplash10-001i-2092004002-536de2b4cfed2974e0052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sorbitan tristearate 40V, Negative-QTOFsplash10-0api-7194003200-f35e9bb9f9e6cfbccdc62021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001125
KNApSAcK IDNot Available
Chemspider ID15943131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSorbitan tristearate
METLIN IDNot Available
PubChem Compound17800859
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1303621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .