IngredientID 17491

Mlt

C10H19O6PS2

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17491
Core Entity Id: 22610
Source Entity Count: 1
Preferred Name: Mlt
Name En
Pubchem Id: 18219591
Smiles Canonical: C(C(C(=O)O)O)C(=O)O
Molecular Formula: C10H19O6PS2
Molecular Weight: 330.3640
Inchikey: JXSJBGJIGXNWCI-UHFFFAOYSA-N
Inchi: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
Isomeric Smiles: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
Cas Id: 97-67-6
Ob Score: 59.6170
Mol Logp: -2.3507
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 14
Drug Likeness: 0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Mlt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

DMR

Role

preferred

Source

TCMBank

Preferred

Yes

Name

DMR

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dmr

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dmr

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dmr

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

MLT

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Mlt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mlt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mlt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-Hydroxysuccinic acid

Role

alias

Source

TCMBank

Preferred

Name

(-)-Malic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-hydroxybutanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

(2R)-2-hydroxysuccinic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-Hydroxybutanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-hydroxysuccinic acid

Role

alias

Source

TCMBank

Preferred

Name

(R)-()-2-Hydroxysuccinic acid

Role

alias

Source

TCMBank

Preferred

Name

(R)-malic acid

Role

alias

Source

TCMBank

Preferred

Name

(S)-(−)-2-Hydroxysuccinic acid

Role

alias

Source

TCMBank

Preferred

Name

02288_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

02300_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

112577_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

121-75-5

Role

alias

Source

HERB_v2

Preferred

Name

121-75-5

Role

alias

Source

itcmdb_public

Preferred

Name

2-HYDROXY-SUCCINIC ACID

Role

alias

Source

TCMBank

Preferred

Name

46940U_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

97-67-6

Role

alias

Source

TCMBank

Preferred

Name

C00149

Role

alias

Source

TCMBank

Preferred

Name

C00497

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:30796

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:30797

Role

alias

Source

TCMBank

Preferred

Name

Carbetox

Role

alias

Source

HERB_v2

Preferred

Name

Carbetox

Role

alias

Source

itcmdb_public

Preferred

Name

Carbofos

Role

alias

Source

HERB_v2

Preferred

Name

Carbofos

Role

alias

Source

itcmdb_public

Preferred

Name

Carbophos

Role

alias

Source

itcmdb_public

Preferred

Name

Carbophos

Role

alias

Source

HERB_v2

Preferred

Name

D-()-Malic acid

Role

alias

Source

TCMBank

Preferred

Name

D-Hydroxybutanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-262-2

Role

alias

Source

TCMBank

Preferred

Name

Ethiolacar

Role

alias

Source

itcmdb_public

Preferred

Name

Ethiolacar

Role

alias

Source

HERB_v2

Preferred

Name

InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9

Role

alias

Source

TCMBank

Preferred

Name

Karbofos

Role

alias

Source

HERB_v2

Preferred

Name

Karbofos

Role

alias

Source

itcmdb_public

Preferred

Name

L-2-Hydroxybutanedioic acid

Role

alias

Source

TCMBank

Preferred

Name

L-Apple acid

Role

alias

Source

TCMBank

Preferred

Name

L-Malic acid

Role

alias

Source

TCMBank

Preferred

Name

M1000_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

M6413_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

M7397_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

MLS000069520

Role

alias

Source

TCMBank

Preferred

Name

Maldison

Role

alias

Source

HERB_v2

Preferred

Name

Maldison

Role

alias

Source

itcmdb_public

Preferred

Name

Malic acid D-(+)-form

Role

alias

Source

TCMBank

Preferred

Name

Malic acid, D-

Role

alias

Source

TCMBank

Preferred

Name

Malic acid, L(+)-

Role

alias

Source

TCMBank

Preferred

Name

Mercaptothion

Role

alias

Source

itcmdb_public

Preferred

Name

Mercaptothion

Role

alias

Source

HERB_v2

Preferred

Name

NSC9232

Role

alias

Source

TCMBank

Preferred

Name

Phosphothion

Role

alias

Source

HERB_v2

Preferred

Name

Phosphothion

Role

alias

Source

itcmdb_public

Preferred

Name

S-(-)-Malic acid

Role

alias

Source

TCMBank

Preferred

Name

SMR000058580

Role

alias

Source

TCMBank

Preferred

Name

aspartylmethionylarginine

Role

alias

Source

HERB_v2

Preferred

Name

aspartylmethionylarginine

Role

alias

Source

itcmdb_public

Preferred

Name

butanedioic acid, 2-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

malathion

Role

alias

Source

HERB_v2

Preferred

Name

malathion

Role

alias

Source

itcmdb_public

Preferred

Name

nchembio867-comp7

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

DMR(-)-Hydroxysuccinic acid(-)-Malic acid(2R)-2-hydroxybutanedioic acid(2R)-2-hydroxysuccinic acid(2S)-2-Hydroxybutanedioic acid(2S)-2-hydroxysuccinic acid(R)-()-2-Hydroxysuccinic acid(R)-malic acid(S)-(−)-2-Hydroxysuccinic acid02288_FLUKA02300_FLUKA112577_ALDRICH121-75-52-HYDROXY-SUCCINIC ACID46940U_SUPELCO97-67-6C00149C00497CHEBI:30796CHEBI:30797CarbetoxCarbofosCarbophosD-()-Malic acidD-Hydroxybutanedioic acidEINECS 211-262-2EthiolacarInChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9KarbofosL-2-Hydroxybutanedioic acidL-Apple acidL-Malic acidM1000_SIGMAM6413_SIGMAM7397_SIGMAMLS000069520MaldisonMalic acid D-(+)-formMalic acid, D-Malic acid, L(+)-MercaptothionNSC9232PhosphothionS-(-)-Malic acidSMR000058580aspartylmethionylargininebutanedioic acid, 2-hydroxy-malathionnchembio867-comp7

Cross References

Trusted external identifiers retained for this final record.

Cas

97-67-6

Herb

HBIN024322HBIN024339HBIN035598HBIN042340

Npass

NPC19044NPC3357

Tcmid

3810240678

Tcmsp

MOL001468MOL002299

Sym Map

SMIT03879SMIT04568

Pub Chem

18219591222656400492824

Tcmbank

TCMBANKIN006754TCMBANKIN057931

Etcm Ingredient

DMR

Itcmdb Generated

ITX-INGREDIENT-965FE49FE95F

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3InChI=1S/C15H28N6O6S/c1-28-6-4-9(20-12(24)8(16)7-11(22)23)13(25)21-10(14(26)27)3-2-5-19-15(17)18/h8-10H,2-7,16H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)(H4,17,18,19)

Mol Wt

330.364420.4920000000001

Cas Id

97-67-6

Smiles

C(C(C(=O)O)O)C(=O)O

Mol Log P

-2.3506999999999952.1218

Version

v1,v2

In Ch Ikey

JXSJBGJIGXNWCI-UHFFFAOYSA-NYTXCCDCOHIYQFC-UHFFFAOYSA-N

Ob Score

59.616983859.61698459.61768.62462768.6246274968.625

Suppress

Num Hdonors

Drug Likeness

0.090.47

Num Hacceptors

Isomeric Smiles

CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OCCSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N

Molecule Weight

134.1

Canonical Smiles

CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OCCSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N

Herb Alias Names

aspartylmethionylarginine

Molecular Weight

134.020

Molecular Weight

134.09134.09 g/mol

Molecular Formula

C4H6O5

Molecular Formula

C4H6O5

Molecular Formula

C10H19O6PS2C15H28N6O6S

Num Rotatable Bonds

149

Fda Maximum Daily Dose (Fdamdd)

0.011

Quantitative Estimate Of Drug Likeness（Qed）

0.317